92275
  -OEChem-09122102162D

 60 62  0     1  0  0  0  0  0999 V2000
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    8.0018   -0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    1.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -1.0640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4629   -0.7550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1571   -1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018   -0.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4629    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -1.2896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4140    0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -3.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -4.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    3.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -5.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    4.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    5.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457   -1.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -0.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -1.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    1.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    1.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    2.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -4.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -3.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018   -0.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1218    0.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018    1.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -3.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    3.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    3.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -5.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -5.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -5.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -3.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -3.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -4.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    4.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    5.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    5.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    4.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588    4.7489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    5.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    5.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 11  1  0  0  0  0
 12  2  1  6  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
 14  4  1  6  0  0  0
  4 20  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAEgAAAQAAAAAgAAAAAAAAAEAAAAAAGgAAAAAADVSwgAMCCAAABACIAiDSCAAACAAgIAAACAEAAAgZBBIAIQAiEAAFwAAOoAPA4DwOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,6S,7R,7aS)-6-acetoxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid [(1S,6S,7R,7aS)-6-acetyloxy-1-(3-methyl-1-oxobutoxy)-4-spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,6<I>S</I>,7<I>R</I>,7<I>a</I><I>S</I>)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7<I>a</I>-dihydro-1<I>H</I>-cyclopenta[c]pyran-7,2&apos;-oxirane]-4-yl]methyl 3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[(1S,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid [(1S,6S,7R,7aS)-6-acetoxy-1-isovaleryloxy-spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLACUABANMZLCJ-KVJIRVJXSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
422.19406791

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O8

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)OCC1=COC(C2C1=CC(C23CO3)OC(=O)C)OC(=O)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.19406791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  31  6
12  2  6
14  4  6

$$$$
