Mrv0541 02241207422D          

 16 16  0  0  0  0            999 V2000
   -1.2670    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    1.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6959    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    1.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8764    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 13  1  1  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  6 16  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM029274

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
WTVHAMTYZJGJLJ-GJZGRUSLSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.285520762597063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
3.989919242666667

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48635603639968383

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.1105

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
6-Epi-beta-bisabolol

> <CAS>
235421-59-7

$$$$