101316926
  -OEChem-09292208512D

 40 42  0     1  0  0  0  0  0999 V2000
    5.1482    2.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -2.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    2.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.5490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1974   -0.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9624   -1.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9749    0.8598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9994   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.8598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9842   -1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    1.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9994   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    0.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -1.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -0.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -1.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -1.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -2.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    2.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -1.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -0.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.4779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -2.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    0.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  6  2  1  6  0  0  0
  2 38  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  6  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  1  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  6  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  6  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101316926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAaIAAAAAAAAABgAAAADQAAAAGgAACAAADxSggAICCAAABgCIAgDSCAAAAAAgAAAAAAEAAEgAFBIAIQACQAAEwAAAIIGK6PyPgAAAAAAAAAAAAAAAAAAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>S</I>,8<I>R</I>,8<I>a</I><I>S</I>,9<I>a</I><I>R</I>)-8-hydroxy-5,8<I>a</I>-dimethyl-1-methylidene-4,5,5<I>a</I>,6,7,8,9,9<I>a</I>-octahydro-3<I>a</I><I>H</I>-azuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_NAME>
(3aR,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,5S,5aS,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-8-oxidanyl-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10+,11-,12+,13+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOPADYWRUULRBD-VFZWUETDSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
250.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
250.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CC3(C1CCC3O)C)C(=C)C(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CC[C@H]3O)C)C(=C)C(=O)O2

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  6
13  31  6
6  2  6
4  14  5
5  19  6
7  15  5

$$$$
