(3S)-5-acetyl-6-hydroxy-3,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID: 101574644
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5-acetyl-6-hydroxy-3,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFLGBPNQIZRCNL-ZETCQYMHSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.681 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.466 |
| Compound Name | (3S)-5-acetyl-6-hydroxy-3,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1763062705882352 |
| Inchi | InChI=1S/C14H16O3/c1-7-4-10-13(11(16)5-7)8(2)6-12(17)14(10)9(3)15/h6-7,17H,4-5H2,1-3H3/t7-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C(=CC(=C2C(=O)C)O)C)C(=O)C1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients