Mrv0541 01101309582D          

 18 20  0  0  0  0            999 V2000
    0.2642    1.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2642   -0.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0685   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    0.2021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3808    1.0271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4753    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    1.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  9  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  6  0  0  0
  9 14  1  6  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  1  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015669

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CC(C)(C)C[C@@]1([H])[C@]1(C)CCC[C@@]2(C)C1O

> <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-YABAYLBRSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.218911578926043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6R,7S)-1,4,4,7-tetramethyltricyclo[5.3.1.0²,⁶]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>
66.13239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,7S)-1,4,4,7-tetramethyltricyclo[5.3.1.0²,⁶]undecan-11-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015669

> <GENERIC_NAME>
alpha-Caryophyllene alcohol

$$$$