Mrv0541 05061312002D          

 22 23  0  0  0  0            999 V2000
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033797

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(\C=C/CC(\C=C(\C)C=C)C2OC2(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-6-15(2)14-17(19-20(3,4)22-19)9-7-8-16-10-12-18(21-5)13-11-16/h6-8,10-14,17,19H,1,9H2,2-5H3/b8-7-,15-14-

> <INCHI_KEY>
JVHUDTINIJAQHA-XWUSKMMESA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.4192

> <EXACT_MASS>
298.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.138393495782545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1Z,5Z)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl]-2,2-dimethyloxirane

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
4.896021099666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.12855173559215

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
94.23840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1Z,5Z)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl]-2,2-dimethyloxirane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Juvocimene 2

> <CAS>
75539-63-8

$$$$