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Cinerin I

PubChem CID: 5281547

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Compound Synonyms CINERIN I, 25402-06-6, Cinerin, Cinerine I, CINERIN 1, Cinerin I [BSI:ISO], UNII-3LA34LQ1VC, Cinerine I [ISO-French], 3LA34LQ1VC, HSDB 6837, CINERIN I [ISO], EINECS 246-948-0, CINERIN I [MI], [(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, CHEBI:3706, 97-12-1, DTXSID4041787, Chrysanthemummonocarboxylic acid, cinerolone ester, Cinerolone, chrysanthemummonocarboxylic acid ester, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopentanecarboxylate, Cinerine I (ISO-French), Chrysanthemummonocarboxilic acid, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate, 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, 3-(2-Butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate (1R-(1alpha(S*(Z)),3beta))-, 3-(But-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-, (Z)-(S)-3-(BUT-2-ENYL)-2-METHYL-4-OXOCYCLOPENT-2-ENYL (+)-TRANS-CHRYSANTHEMATE, (1S)-3-(2Z)-2-BUTENYL-2-METHYL-4-OXO-2-CYCLOPENTEN-1-YL (1R,3R)-2,2-DIMETHYL-3-(2-METHYL-1-PROPENYL)CYCLOPROPANECARBOXYLATE, (Z)-(S)-3-(BUT-2-ENYL)-2-METHYL-4-OXOCYCLOPENT-2-ENYL (1R,3R)-2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLATE, [3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta))-, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 2-(2-butenyl)-4-hydroxy-3-methyl-2-cyclopenten-1-one, Cyclopropanecarboxylicacid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-,(1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-, cinerin-1, ((1S)-3-((Z)-but-2-enyl)-2-methyl-4-oxocyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, (1R)-3-((2Z)-but-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate, (1R)-3-[(2Z)-BUT-2-EN-1-YL]-2-METHYL-4-OXOCYCLOPENT-2-EN-1-YL (1R,3R)-2,2-DIMETHYL-3-(2-METHYLPROP-1-EN-1-YL)CYCLOPROPANE-1-CARBOXYLATE, (1S)-3-((2Z)-but-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate, (1S)-3-((2Z)-But-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid, (1S)-3-[(2Z)-But-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [1R-[1.alpha.[S*(Z)],3.beta.]]-, Pyrethrin (cinerin I), Pesticide Code: 069009, SCHEMBL118717, DTXCID2021787, FMTFEIJHMMQUJI-DFKXKMKHSA-N, 3-[2-Butenyl]-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate, (1R-(1.alpha.(S*(Z)),3.beta.))-, FC20443, 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 3-(2-butyl)- 2-methyl-4-oxo-2-cyclopenten-1-yl-ester, 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 3-(2-butyl)-2-methyl-4-oxo-2-cyclopenten-1-yl-ester, C09845, Q27106172, Chrysanthemummonocarboxilic acid, 3(2butenyl)2methyl4oxo2cyclopenten1yl ester, (1R,3R)-2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (1S)-3-(2Z)-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl-ester, (1R,3R)-2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl este r, Cinerin, 2,2Dimethyl3(2methyl1propenyl)cyclopropanecarboxylic acid 3(2butenyl) 2methyl4oxo2cyclopenten1ylester, 246-948-0, 3(2Butenyl)2methyl4oxo2cyclopenten1yl 2,2dimethyl3(2methyl1propenyl)cyclopropanecarboxylate (1R(1alpha(S*(Z)),3beta)), 3-(2-Butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate, (1R-(1alpha(S*(Z)),3beta))-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(CC(C)C2CC2)C1
Np Classifier Class Irregular monoterpenoids
Deep Smiles C/C=CCC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))C=CC)C
Heavy Atom Count 23.0
Classyfire Class Fatty acyls
Scaffold Graph Node Level OC1CCC(OC(O)C2CC2)C1
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 600.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.0
Gsk 4 400 Rule False
Molecular Formula C20H28O3
Scaffold Graph Node Bond Level O=C1C=CC(OC(=O)C2CC2)C1
Inchi Key FMTFEIJHMMQUJI-DFKXKMKHSA-N
Silicos It Class Soluble
Rotatable Bond Count 6.0
Synonyms cinerin i
Esol Class Moderately soluble
Functional Groups C/C=CC, CC(C)=CC, CC1=C(C)C(=O)CC1, COC(C)=O
Compound Name Cinerin I
Exact Mass 316.204
Formal Charge 0.0
Monoisotopic Mass 316.204
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 316.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1
Smiles C/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Steirodiscus Tagetes (Plant) Rel Props:Reference:ISBN:9770972795006
  • 2. Outgoing r'ship FOUND_IN to/from Tanacetum Cinerariifolium (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053
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