Mrv0541 02241216032D          

 17 18  0  0  0  0            999 V2000
   -1.7832    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017435

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CCC(CC1)C1(C)CCC(O)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3

> <INCHI_KEY>
WJHRAVIQWFQMKF-UHFFFAOYSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.532445422472847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,6-trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
2.9332302743333334

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.005612895012039

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2337449197217323

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
71.02499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6-trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017435

> <GENERIC_NAME>
alpha-Bisabolol oxide A

$$$$