(4aS,5S,8R)-3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID: 90683034
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| Compound Synonyms | CHEMBL3298263 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5S,8R)-3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C14H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DVTGOUULAGTLMM-REAQECSSSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.143 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.728 |
| Compound Name | (4aS,5S,8R)-3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.051929 |
| Inchi | InChI=1S/C14H18O3/c1-8-4-5-12(16)11-6-13(17)10(9(2)15)7-14(8,11)3/h6-8,12,16H,4-5H2,1-3H3/t8-,12+,14+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C2=CC(=O)C(=C[C@]12C)C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Sagitta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all