442254
  -OEChem-04282423352D

 39 41  0     1  0  0  0  0  0999 V2000
    7.8805   -0.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -1.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641    0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.3419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022    0.6581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.6581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343   -0.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3083   -0.8766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.6789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8805    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912    1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -1.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -1.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    1.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0242    1.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0242   -1.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -1.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -0.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -1.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    0.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    2.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978    2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771    2.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
 11  2  1  6  0  0  0
  2 34  1  0  0  0  0
 15  3  1  6  0  0  0
  3 37  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  1  0  0  0
 10 26  1  1  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEjAAAAAGgAACAAADxSggAICCAAABgCIAgDSCAAAAAAgAAAAAAEAAEgAFBIAIQACQAAFwAAAMIHK6PSPgAAAAAAAAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,4<I>a</I><I>S</I>,6<I>S</I>,8<I>R</I>,8<I>a</I><I>R</I>,9<I>a</I><I>R</I>)-6,8-dihydroxy-8<I>a</I>-methyl-3,5-dimethylidene-3<I>a</I>,4,4<I>a</I>,6,7,8,9,9<I>a</I>-octahydrobenzo[f][1]benzofuran-2-one

> <PUBCHEM_IUPAC_NAME>
(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,4aS,6S,8R,8aR,9aR)-8a-methyl-3,5-dimethylidene-6,8-bis(oxidanyl)-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZEIYNPAINVEWGP-NQHOMTGGSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
264.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC3C(CC1C(=C)C(CC2O)O)C(=C)C(=O)O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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  26  5
11  2  6
15  3  6
5  14  6
6  20  5
9  25  5

$$$$
