Mrv0541 02241205272D          

 27 28  0  0  1  0            999 V2000
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    4.1600   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4772   -3.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2373   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5595   -4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0978   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2472   -5.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5915   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
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M  END
> <DATABASE_ID>
T3D1858

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C(\C)=C\[C@H]1C(C)(C)[C@@H]1C(=O)O[C@H]1CC(=O)C(C\C=C\C=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+/t16-,18+,19+/m1/s1

> <INCHI_KEY>
VJFUPGQZSXIULQ-QYVAASDLSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.4547

> <EXACT_MASS>
372.193674006

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.760831906242856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.1543261393333335

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088143422797106

> <JCHEM_PKA_STRONGEST_BASIC>
-5.899382667890335

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
105.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1858

> <NAME>
Pyrethrin II

> <CAS>
121-29-9

> <SYNONYMS>
(+)-pyrethronyl (+)-pyrethrate; Buhach; Chrysanthemum cinerareaefolium; Chrysanthemumdicarboxylic acid monomethyl ester pyrethrolone ester; Cinerin I or II; Dalmatian insect powder; Firmotox; Jasmolin I or II; Persian insect powder; Prentox pyrethrum extract; Pyrenone; Pyrethrin; Pyrethrin I or II; Pyrethrins; Pyrethrins and pyrethroids; Pyrethroids; Pyrethrolone ester OF chrsanthemumdicarboxylic acid monomethyl ester; Pyrethrum (insecticide); Pyretrin II; Pyrocide; Pyronyl

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

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