14287398
  -OEChem-04232402452D

 42 42  0     1  0  0  0  0  0999 V2000
    2.5369    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.8170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    0.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    3.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -3.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -3.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 34  1  0  0  0  0
  8  2  1  6  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  6  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  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
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14287398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADVSggAICAAAAAgCIAqBSAAAAAAAgAAAICAEAAEgBFBIAAQAAUAAEwAAJEQOIyPCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S)-6-[(1R,4R,5S)-4,5-dihydroxy-4-methyl-cyclohex-2-en-1-yl]-2-methyl-hept-2-en-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6S)-6-[(1R,4R,5S)-4,5-dihydroxy-4-methyl-1-cyclohex-2-enyl]-2-methyl-2-hepten-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>)-6-[(1<I>R</I>,4<I>R</I>,5<I>S</I>)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one

> <PUBCHEM_IUPAC_NAME>
(6S)-6-[(1R,4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-2-methyl-6-[(1R,4R,5S)-4-methyl-4,5-bis(oxidanyl)cyclohex-2-en-1-yl]hept-2-en-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S)-6-[(1R,4R,5S)-4,5-dihydroxy-4-methyl-cyclohex-2-en-1-yl]-2-methyl-hept-2-en-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QJOWFYQIUZMPRY-MYZSUADSSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
252.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
252.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@](C=C1)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
8  2  6
4  19  6
7  12  6

$$$$
