105111
  -OEChem-04282423252D

 52 56  0     1  0  0  0  0  0999 V2000
    5.7497    3.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    1.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -2.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498   -2.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.9626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4178    1.4626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4178    0.4626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    1.4626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5518   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947    1.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    3.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -1.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    0.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469   -1.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -2.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -3.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7059   -3.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528   -3.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579   -1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -0.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  1  0  0  0
  2 39  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  1  6  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  1  0  0  0  0
 13 18  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASJAAAAwYMAAAAAAAEjBQAAAGgAACAAADRSgmAMyDoAABgCIAiDSCAACCAAgIAAAiAEGiIgdNzKEMRqicCIlwBUOuAfK6PyOoAABCAAQQADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,5<I>a</I><I>R</I>,8<I>a</I><I>R</I>,9<I>R</I>)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5<I>a</I>,6,8<I>a</I>,9-tetrahydro-5<I>H</I>-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

> <PUBCHEM_IUPAC_NAME>
(5S,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,5aR,8aR,9R)-5-oxidanyl-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YJGVMLPVUAXIQN-LGWHJFRWSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
414.13146766

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O8

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.13146766

> <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>
10  32  5
11  17  6
13  15  8
13  18  8
15  19  8
17  22  8
17  23  8
18  20  8
19  21  8
12  2  5
20  21  8
22  25  8
23  24  8
24  26  8
25  26  8
9  31  6

$$$$
