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cinerin II

PubChem CID: 5281548

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Compound Synonyms CINERIN II, 121-20-0, Cinerine II, Cinerin 2, Cinerin II [BSI:ISO], Cinerine II [ISO-French], UNII-J204A0Y0JG, J204A0Y0JG, HSDB 6838, CINERIN II [MI], EINECS 204-454-2, CINERIN II [ISO], [(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate, CINERIN II [HSDB], CHEBI:3707, 3-(3-Methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, DTXSID9041788, Cinerine II (ISO-French), (1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate, 3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate, 3-(But-2-enyl)-2-methyl-4-oxocyclopent-2-enyl2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate, [3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate, 3-(BUT-2-ENYL)-2-METHYL-4-OXOCYCLOPENT-2-ENYL-2,2-DIMETHYL-3-(3-METHOXY-2-METHYL-3-OXOPROP-1-ENYL)CYCLOPROPANECARBOXYLATE, Cyclopropanecarboxylic acid, 3-((1E)-3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, (1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-, Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propenyl]-2,2-dimethyl-, (1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-, Cyclopropanecarboxylicacid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-,(1S)-3-(2Z)-2-buten-1-yl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-, ((1S)-3-((Z)-but-2-enyl)-2-methyl-4-oxocyclopent-2-en-1-yl) (1R,3R)-3-((E)-3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate, (1S)-3-((2Z)-but-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-((1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate, (1S)-3-((2Z)-but-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-((1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylate, (1S)-3-((2Z)-But-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-3-((1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylic acid, (1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate, (1S)-3-[(2Z)-But-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid, C21H28O5, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [1R-[1.alpha.[S*(Z)],3.beta.(E)]]-, Chrysanthemum dicarboxylic acid cinerolone ester, Pesticide Code: 069010, SCHEMBL119970, DTXCID7021788, SHCRDCOTRILILT-WOBDGSLYSA-N, Cyclopropaneacrylic acid, 3-carboxy-.alpha.,2,2-trimethyl-, (Z)-(1R,3R)-1-methyl ester, ester with (Z)-(R)-2-(2-butenyl)-4-hydroxy-3-methyl-2-cyclopenten-1-one, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [1R-[1.alpha.[S, (1R,3R)-3-, C09846, Q27106173, 204-454-2, 3(3Methoxy2methyl3oxo1propenyl)2,2dimethylcyclopropanecarboxylic acid 3(2butenyl)2methyl4oxo2cyclopenten1yl ester, 3-(3-METHOXY-2-METHYL-3-OXO-1-PROPENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLIC ACID 3-(2-BUTENYL)-2-METHYL-4-OXO-2- CYCLOPENTEN-1-YL ESTER, Cyclopropaneacrylic acid, 3-carboxy-alpha,2,2-trimethyl-, (Z)-(1R,3R)-1-methyl ester, ester with (Z)-(R)-2-(2-butenyl)-4-hydroxy-3-methyl-2-cyclopenten-1-one, CYCLOPROPANECARBOXYLIC ACID, 3-((1E)-3-METHOXY-2-METHYL-3-OXO-1-PROPEN-1-YL)-2,2-DIMETHYL-, (1S)-3-(2Z)-2-BUTEN-1-YL-2-METHYL-4-OXO-2-CYCLOPENTEN-1- YL ESTER, (1R,3R)-, CYCLOPROPANECARBOXYLIC ACID, 3-((1E)-3-METHOXY-2-METHYL-3-OXO-1-PROPEN-1-YL)-2,2-DIMETHYL-, (1S)-3-(2Z)-2-BUTEN-1-YL-2-METHYL-4-OXO-2-CYCLOPENTEN-1-YL ESTER, (1R,3R)-, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R-(1alpha(S, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta(E)))-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 69.7
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=C/C=O)OC)))C
Heavy Atom Count 26.0
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 708.0
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)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.0
Gsk 4 400 Rule True
Molecular Formula C21H28O5
Scaffold Graph Node Bond Level O=C1C=CC(OC(=O)C2CC2)C1
Inchi Key SHCRDCOTRILILT-WOBDGSLYSA-N
Silicos It Class Soluble
Rotatable Bond Count 8.0
Synonyms cinerin ii, cinerin iis
Esol Class Soluble
Functional Groups C/C=CC, CC1=C(C)C(=O)CC1, COC(=O)/C(C)=C/C, COC(C)=O
Compound Name cinerin II
Exact Mass 360.194
Formal Charge 0.0
Monoisotopic Mass 360.194
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 360.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/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(=O)OC)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
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:https://www.ncbi.nlm.nih.gov/pubmed/21786822
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