Mrv0541 02241209102D          

 19 21  0  0  0  0            999 V2000
   -0.4902    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   -0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -0.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -1.4583    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 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  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  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016231

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC1C2(C)CCCC1(C)C1CC(C)(C)CC21

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-11(18)19-14-16(4)7-6-8-17(14,5)13-10-15(2,3)9-12(13)16/h12-14H,6-10H2,1-5H3

> <INCHI_KEY>
UMESJHMLICGCDG-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.403

> <EXACT_MASS>
264.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.01445904249127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,4,7-tetramethyltricyclo[5.3.1.0²,⁶]undecan-11-yl acetate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.885987494666666

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0050261850729845

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.28389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,4,7-tetramethyltricyclo[5.3.1.0²,⁶]undecan-11-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016231

> <GENERIC_NAME>
alpha-Caryophyllene alcohol acetate

$$$$