Mrv0541 05061309212D          

 16 18  0  0  0  0            999 V2000
    4.5085    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    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
    3.7356    2.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030470

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5-

> <INCHI_KEY>
SHEUEEZGXLCROM-YHYXMXQVSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.178974324819904

> <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-enal

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.134234533

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.14784670707806

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.4862

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
alpha-Santalal

> <CAS>
59331-83-8

$$$$