Mrv0541 02241219432D          

 19 21  0  0  0  0            999 V2000
   -0.2990    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  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  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016291

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3

> <INCHI_KEY>
SJDDHMSVZMBJPH-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.403

> <EXACT_MASS>
264.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.506900093034833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-yl acetate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.8681591516666654

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.012032380511575

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.65339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016291

> <GENERIC_NAME>
beta-Caryophyllene alcohol acetate

$$$$