Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta(E)))-
PubChem CID: 5371904
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| Compound Synonyms | Pyrethrin, Pyrethrin 2, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, [1R-[1.alpha.[S*(Z)],3.beta.(E)]]-, Biospray S, pyrethrin-2, SCHEMBL7084877, 121-29-9, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta(E)))-, Cyclopropanecarboxylicacid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-,(1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadien-1-yl-2-cyclopenten-1-yl ester,(1R,3R)-, 2-Methyl-4-oxo-3-[(2Z)-2,4-pentadienyl]-2-cyclopenten-1-yl 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propenyl]-2,2-dimethylcyclopropanecarboxylate #, Cyclopropaneacrylic acid, 3-carboxy-.alpha.,2,2-trimethyl-, 1-methyl ester, ester with 4-hydroxy-3-methyl-2-(2,4-pentadienyl)-2-cyclopenten-1-one, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJFUPGQZSXIULQ-VKTMSVCMSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.586 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.999 |
| Compound Name | Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta(E)))- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.264258200000001 |
| Inchi | 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+ |
| Smiles | CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients