1-[(3S,3aR,5R,7aS)-3-hydroxy-5-(2-hydroxypropan-2-yl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
PubChem CID: 14705661
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(3S,3aR,5R,7aS)-3-hydroxy-5-(2-hydroxypropan-2-yl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVIRDLIVVBWEQK-DHMWGJHJSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.745 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.583 |
| Compound Name | 1-[(3S,3aR,5R,7aS)-3-hydroxy-5-(2-hydroxypropan-2-yl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5639939999999997 |
| Inchi | InChI=1S/C15H26O3/c1-10(16)15-9-11(13(2,3)18)5-7-14(15,4)8-6-12(15)17/h11-12,17-18H,5-9H2,1-4H3/t11-,12+,14+,15+/m1/s1 |
| Smiles | CC(=O)[C@]12C[C@@H](CC[C@]1(CC[C@@H]2O)C)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients