(3S,4S)-4,8-dihydroxy-3-methyl-tetralin-1-one
PubChem CID: 46888858
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1094242, (3S,4S)-4,8-dihydroxy-3-methyl-tetralin-1-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C11H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUPNHTWYVBHLMG-KGFZYKRKSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.654 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.296 |
| Compound Name | (3S,4S)-4,8-dihydroxy-3-methyl-tetralin-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.319069657142857 |
| Inchi | InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m0/s1 |
| Smiles | C[C@H]1CC(=O)C2=C([C@H]1O)C=CC=C2O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients