3-[[(1R,2S,5R)-5-acetyl-2-hydroxy-2-methylcyclopentyl]methyl]-4-methylpent-3-en-2-one
PubChem CID: 101888463
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| Compound Synonyms | CHEMBL3343484 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[[(1R,2S,5R)-5-acetyl-2-hydroxy-2-methylcyclopentyl]methyl]-4-methylpent-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KHIDUCRPJRTREO-CFVMTHIKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.56 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.309 |
| Compound Name | 3-[[(1R,2S,5R)-5-acetyl-2-hydroxy-2-methylcyclopentyl]methyl]-4-methylpent-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1863947999999995 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)13(11(4)17)8-14-12(10(3)16)6-7-15(14,5)18/h12,14,18H,6-8H2,1-5H3/t12-,14+,15-/m0/s1 |
| Smiles | CC(=C(C[C@@H]1[C@@H](CC[C@]1(C)O)C(=O)C)C(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients