Mrv1572004251600532D          

 20 22  0  0  1  0            999 V2000
    2.4747    3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    0.3770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5435    1.8439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7194    1.8042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8954    1.7645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0976    1.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3418    1.0708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7264    1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    1.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    2.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    2.5799    0.0000 H   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  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  1  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  1  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  6  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 14 16  1  6  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM005231

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12[C@]3([H])[C@]1(CC[C@]3(C)O)[C@]([H])(C)CC[C@@]2([H])C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1

> <INCHI_KEY>
KONGRWVLXLWGDV-BYGOPZEFSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.446667116137462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5R,6R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0¹,⁵]decan-4-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.1785024189999995

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.3935086763188

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8770793049781566

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.60000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-cubebol

> <JCHEM_VEBER_RULE>
1

> <NAME>
CUBEBOL

> <CAS>
23445-02-5

$$$$