Mrv0541 02241208042D          

 17 18  0  0  0  0            999 V2000
    0.4791    1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    2.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -1.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.4053    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 16  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 16  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032942

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5-

> <INCHI_KEY>
PMCPDNGTLRPFQQ-YHYXMXQVSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.370785403285453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-enoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.7110019906666674

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.058315117279646

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
69.1696

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
beta-Santalic acid

> <CAS>
73590-17-7

$$$$