Mrv0541 05061309462D          

 16 18  0  0  0  0            999 V2000
   -0.5139   -2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -2.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030904

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)C1CCC2(C)C3CCC(=C)C2C13

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-9-5-6-11-12-10(14(2,3)16)7-8-15(11,4)13(9)12/h10-13,16H,1,5-8H2,2-4H3

> <INCHI_KEY>
FVPQQGXKOCOMAU-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.729356753371555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6-methyl-8-methylidenetricyclo[4.4.0.0²,⁷]decan-3-yl}propan-2-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.7529028780000004

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.542897788300483

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8117365073973682

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.4545

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6-methyl-8-methylidenetricyclo[4.4.0.0²,⁷]decan-3-yl}propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4(15)-Copaen-11-ol

> <CAS>
133587-94-7

$$$$