Mrv0541 02241219512D          

 19 21  0  0  0  0            999 V2000
   -2.4762   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014698

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2C(C)(C)C3CC12CCC3(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3

> <INCHI_KEY>
HQKQRXZEXPXXIG-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.403

> <EXACT_MASS>
264.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.140561477671184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undecan-8-yl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.632655852999999

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.01139931451351

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.678

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cedrol, acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014698

> <GENERIC_NAME>
Cedryl acetate

$$$$