Mrv0541 05061309212D          

 23 25  0  0  0  0            999 V2000
    5.3522    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -3.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -4.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -3.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    0.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  5  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030464

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C3(CO3)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+

> <INCHI_KEY>
ZAWCPGMKVKTLKI-PJQLUOCWSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1284906314678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.1415321239999994

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169965266775844

> <JCHEM_PKA_STRONGEST_BASIC>
-4.107985219308569

> <JCHEM_POLAR_SURFACE_AREA>
46.67

> <JCHEM_REFRACTIVITY>
91.74909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aframodial

> <CAS>
71641-23-1

$$$$