Mrv0541 02241204112D          

 24 25  0  0  0  0            999 V2000
    3.6229   -2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8357    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1855

> <DATABASE_NAME>
t3db

> <SMILES>
CCC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C=C(C)C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3

> <INCHI_KEY>
NZKIRHFOLVYKFT-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07555167899454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(pent-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
4.8873941373333345

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088159142328127

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9503780622288724

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.9845

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxo-3-(pent-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1855

> <NAME>
Jasmolin I

> <CAS>
4466-14-2

> <SYNONYMS>
JASMOLIN 1; Jasmoline I; Pyrethrin (jasmolin I)

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Food Toxin; Pyrethrin; Household Toxin; Natural Compound

$$$$