Mrv0541 05061309382D          

 25 28  0  0  0  0            999 V2000
    4.5418    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0572    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    2.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030768

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CC3C(C2)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O2/c1-16(15-25-21(24)12-17-9-5-4-6-10-17)8-7-11-22(2)18-13-19-20(14-18)23(19,22)3/h4-6,8-10,18-20H,7,11-15H2,1-3H3/b16-8-

> <INCHI_KEY>
ISBNMFLPVWHCIH-PXNMLYILSA-N

> <FORMULA>
C23H30O2

> <MOLECULAR_WEIGHT>
338.4831

> <EXACT_MASS>
338.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.716958541898265

> <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 2-phenylacetate

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.095852259666666

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.097414071938249

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
101.34249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
alpha-Santalyl phenylacetate

$$$$