(4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one
PubChem CID: 130900151
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C11H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEPJYMZVLHBTJT-ONOSFVFSSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.507 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.63 |
| Compound Name | (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8648322 |
| Inchi | InChI=1S/C11H14O2/c1-7-3-2-4-8-9(12)5-6-10(13)11(7)8/h4-7,10-11,13H,2-3H2,1H3/t7-,10-,11+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@H]1[C@@H](C=CC2=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients