50917934
  -OEChem-04292400262D

 52 53  0     1  0  0  0  0  0999 V2000
    9.5453   -2.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -2.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5453   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891   -3.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    0.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    0.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   -0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618    0.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    2.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  8  2  1  1  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 26  1  1  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  6  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50917934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAEAAAAAAGgAACAAADRSggAICCAAABgCIAgDSCAAAAAAgAAAACAEAAEgAFBIAIQACUAAFwAAIIIPKyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aR,4S,7aR)-5-[(1S)-4-hydroxy-1-methyl-butyl]-6-methyl-3-methylene-2-oxo-3a,4,7,7a-tetrahydrobenzofuran-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylene-2-oxo-3a,4,7,7a-tetrahydrobenzofuran-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>R</I>,4<I>S</I>,7<I>a</I><I>R</I>)-5-[(2<I>S</I>)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3<I>a</I>,4,7,7<I>a</I>-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
[(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aR,4S,7aR)-6-methyl-3-methylidene-2-oxidanylidene-5-[(2S)-5-oxidanylpentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [(3aR,4S,7aR)-5-[(1S)-4-hydroxy-1-methyl-butyl]-2-keto-6-methyl-3-methylene-3a,4,7,7a-tetrahydrobenzofuran-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O5/c1-10(2)18(21)24-17-15(11(3)7-6-8-20)12(4)9-14-16(17)13(5)19(22)23-14/h10-11,14,16-17,20H,5-9H2,1-4H3/t11-,14+,16+,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RIFCMNAQMNUNKD-ASTDHERZSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
336.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(C2C(C1)OC(=O)C2=C)OC(=O)C(C)C)C(C)CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(C)C)[C@@H](C)CCCO

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.19367399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  17  6
8  2  5
6  25  5
7  26  5

$$$$
