Mrv0541 02241219212D          

 19 20  0  0  0  0            999 V2000
    0.4608    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -2.5932    0.0000 C   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
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  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>
CHEM031440

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6-

> <INCHI_KEY>
RCFGRZLLBGMERD-SDQBBNPISA-N

> <FORMULA>
C17H26O2

> <MOLECULAR_WEIGHT>
262.3871

> <EXACT_MASS>
262.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.29991089866995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
3.679663645333334

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004991092645082

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.3786

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
beta-Santalyl acetate

> <CAS>
77-43-0

$$$$