Mrv0541 05061309212D          

 23 25  0  0  0  0            999 V2000
   -0.0888    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030467

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CCC2C(C)(CCC3C2(C)CCCC3(C)C(O)=O)O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)

> <INCHI_KEY>
POQLUTMXUBSNEN-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11905481114947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethenyl-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-7-carboxylic acid

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.690254360333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7040046346892535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235396975519926

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
91.18999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethenyl-3,4a,7,10a-tetramethyl-octahydro-1H-naphtho[2,1-b]pyran-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
8alpha,13R-Epoxy-14-labden-19-oic acid

> <CAS>
56687-75-3

$$$$