Mrv0541 02241212462D          

 20 20  0  0  0  0            999 V2000
    1.1491    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4346   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.5322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8636   -1.1197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8636   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9943   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    0.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  6  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  1  0  0  0
  9 16  2  0  0  0  0
  4 17  1  1  0  0  0
  5 18  1  6  0  0  0
 18 19  1  0  0  0  0
  2 20  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM025840

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12-,13+,15-,16-/m0/s1

> <INCHI_KEY>
XQXANAYBQDKOBU-XRGAULLZSA-N

> <FORMULA>
C16H26O3

> <MOLECULAR_WEIGHT>
266.3758

> <EXACT_MASS>
266.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.001772831469026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.7823273850000003

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.926576310934287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2683155215973425

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
79.10789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxy-4-methoxybisabola-2,10-dien-9-one

$$$$