4-[[(1S,2Z,5S)-2-(1-hydroxypropan-2-ylidene)-5-methylcyclopentyl]methyl]-3-methyl-2H-furan-5-one
PubChem CID: 155522347
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| Compound Synonyms | CHEMBL4451021 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[[(1S,2Z,5S)-2-(1-hydroxypropan-2-ylidene)-5-methylcyclopentyl]methyl]-3-methyl-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEYHJZQCAXJZPK-YTLWUZPKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.681 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.053 |
| Compound Name | 4-[[(1S,2Z,5S)-2-(1-hydroxypropan-2-ylidene)-5-methylcyclopentyl]methyl]-3-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3910955999999994 |
| Inchi | InChI=1S/C15H22O3/c1-9-4-5-12(10(2)7-16)13(9)6-14-11(3)8-18-15(14)17/h9,13,16H,4-8H2,1-3H3/b12-10-/t9-,13-/m0/s1 |
| Smiles | C[C@H]1CC/C(=C(\C)/CO)/[C@H]1CC2=C(COC2=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients