383983
  -OEChem-10112120512D

 39 41  0     1  0  0  0  0  0999 V2000
    4.6660    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8000   -1.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9061    0.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6660    0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9061   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    0.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819   -0.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    1.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 35  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5  8  1  0  0  0  0
  5 14  1  6  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  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 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  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 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
383983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEjBgAAAGgAACAAADxSgmAIiBIAABkCIAohSgAACCAAkIAAAiAEECMgMNzaENRqCWSCl4BEIuQfK7PzPgAAAAAAAAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzofuran-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzofuran-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,8<I>a</I><I>R</I>)-3,4<I>a</I>,5-trimethyl-5,6,7,8,8<I>a</I>,9-hexahydro-4<I>H</I>-benzo[f][1]benzofuran-4-ol

> <PUBCHEM_IUPAC_NAME>
(4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzofuran-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3/t10-,11+,14+,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ANKFPIBCTISOBX-RBDSIQFVSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC2C1(C(C3=C(C2)OC=C3C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCC[C@H]2[C@@]1([C@@H](C3=C(C2)OC=C3C)O)C

> <PUBCHEM_CACTVS_TPSA>
33.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6  1  6
12  13  8
12  15  8
15  16  8
2  13  8
2  16  8
3  11  6
4  18  6
5  14  6

$$$$
