1-[(3S,3aS,7aR)-5-[(2S)-1,2-dihydroxypropan-2-yl]-3-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]ethanone
PubChem CID: 156021380
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| Compound Synonyms | CHEMBL4647645 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(3S,3aS,7aR)-5-[(2S)-1,2-dihydroxypropan-2-yl]-3-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZANOASFXRCDCG-GBJTYRQASA-N |
| Fcsp3 | 0.8 |
| Logs | -1.602 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.021 |
| Compound Name | 1-[(3S,3aS,7aR)-5-[(2S)-1,2-dihydroxypropan-2-yl]-3-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5703885999999998 |
| Inchi | InChI=1S/C15H24O4/c1-10(17)15-8-11(14(3,19)9-16)4-6-13(15,2)7-5-12(15)18/h8,12,16,18-19H,4-7,9H2,1-3H3/t12-,13+,14+,15+/m0/s1 |
| Smiles | CC(=O)[C@@]12C=C(CC[C@@]1(CC[C@@H]2O)C)[C@@](C)(CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients