16079165
  -OEChem-04232403202D

 54 56  0     1  0  0  0  0  0999 V2000
    2.8940    0.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -3.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4921    2.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3861    3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3861    1.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    2.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8940    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.7849    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4856    3.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815    0.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    0.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    3.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    3.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    2.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012    3.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012    1.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    1.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    0.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    0.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    2.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.3287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4165    3.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798    4.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    4.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    4.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -0.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -2.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -4.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  1 51  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  6  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  1  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16079165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAEgQFBYAIQACUAAFoAAMMYOIyPCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-1-hydroxy-ethyl]-2-hydroxy-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>R</I>)-2-[(1<I>S</I>,4<I>a</I><I>S</I>,8<I>a</I><I>S</I>)-5,5,8<I>a</I>-trimethyl-2-methylidene-3,4,4<I>a</I>,6,7,8-hexahydro-1<I>H</I>-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
4-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-oxidanyl-ethyl]-2-oxidanyl-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-1-hydroxy-ethyl]-2-hydroxy-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-12-6-7-16-19(2,3)8-5-9-20(16,4)14(12)11-15(21)13-10-17(22)24-18(13)23/h10,14-17,21-22H,1,5-9,11H2,2-4H3/t14-,15+,16-,17?,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWRUMHLQHKUMDS-YYVIIWQCSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC(=C)C2CC(C3=CC(OC3=O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C[C@H](C3=CC(OC3=O)O)O)(C)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
19  1  6
24  4  3
5  13  5
6  25  6
8  16  5

$$$$
