Mrv0541 02241208222D          

 18 18  0  0  0  0            999 V2000
   -0.7834    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031857

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
QJOWFYQIUZMPRY-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.521214869018653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.139200881333333

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.919230705752994

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.496598180359385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2645344475700018

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
74.35669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bisacurone B

> <CAS>
127214-85-1

> <SYNONYMS>
Bisacurone; Bisacurone A; Bisacurone C

$$$$