Mrv0541 05061309382D          

 19 21  0  0  0  0            999 V2000
    2.7778    3.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    2.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    3.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016216

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC\C(C)=C/CCC1(C)C2CC3C(C2)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-

> <INCHI_KEY>
IXRPKRWXUJOOBZ-WDZFZDKYSA-N

> <FORMULA>
C17H26O2

> <MOLECULAR_WEIGHT>
262.3871

> <EXACT_MASS>
262.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.8134507493196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpent-2-en-1-yl acetate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.261512439999999

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004991092636715

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.62059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpent-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016216

> <GENERIC_NAME>
alpha-Santalyl acetate

$$$$