Mrv0541 05061310172D          

 17 18  0  0  0  0            999 V2000
    5.0380    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -1.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017436

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
RKBAYVATPNYHLW-UHFFFAOYSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.853804684098368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.9332302743333334

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325328778261419

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939011923884543

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
71.025

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017436

> <GENERIC_NAME>
alpha-Bisabolol oxide B

$$$$