Mrv1652303192001303D          

 16 18  0  0  0  0            999 V2000
    2.9817    0.4942    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    0.1201   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -2.5337   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    2.3214   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -0.2660    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.4398    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.0594    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -1.0587    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.3166    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -0.6664    0.7562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0709    0.8273    0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2355   -0.1790   -1.2257 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2634    0.2268    0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9593   -1.2504   -0.2174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2086    1.0676   -0.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3958   -0.1466   -2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
 10  8  1  6  0  0  0
  8 13  1  0  0  0  0
 11  9  1  6  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000308

> <DATABASE_NAME>
CDB

> <SMILES>
CC1(C)C[C@H]2[C@@H](C1)[C@]1(C)CCC[C@@]2(C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15-

> <INCHI_KEY>
MJYUBUQHKCAJQR-LYOXDTQASA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.134744368894847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6R,7S,11R)-1,4,4,7-tetramethyltricyclo[5.3.1.0^{2,6}]undecan-11-ol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.4448620843333337

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29908490970630897

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.1324

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,7S,11R)-1,4,4,7-tetramethyltricyclo[5.3.1.0^{2,6}]undecan-11-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000308

> <GENERIC_NAME>
alpha-Caryophyllene alcohol

$$$$