Mrv1652303192001383D          

 16 16  0  0  0  0            999 V2000
   -4.7848    0.6715    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -1.2277   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.3153    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    0.7361   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.0962   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    0.0345   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.8619   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    0.0287    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -1.3605   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    0.6134    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    0.6759    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -0.1647   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -0.1839    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.5062    0.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0512   -0.0509   -0.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5204   -1.2315   -0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  3  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 14  9  1  6  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000466

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)=CCC[C@](C)(O)[C@@H]1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1

> <INCHI_KEY>
RGZSQWQPBWRIAQ-GJZGRUSLSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.295260484866475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.911965512666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4708710633739094

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000466

> <GENERIC_NAME>
Epi-Alpha-Bisabolol

$$$$