[(1S)-2-methyl-4-oxo-3-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID: 101037944
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S)-2-methyl-4-oxo-3-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-yl] (1R,3R)-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 | 1.0 |
| Inchi Key | FMTMVRQXQWCAJD-MYNFDYRYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.795 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.355 |
| Compound Name | [(1S)-2-methyl-4-oxo-3-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Esol | -4.2924582000000004 |
| 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/h7-11,16,18-19H,12H2,1-6H3/b8-7+,10-9+,13-11+/t16-,18+,19+/m1/s1 |
| Smiles | C/C=C/C=C/C1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients