(4S)-4,6,8-trihydroxytetralin-1-one
PubChem CID: 44585560
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| Compound Synonyms | 6-hydroxy-isosclerone, CHEMBL510767, (4S)-4,6,8-trihydroxytetralin-1-one, (S)-4,6,8-Trihydroxy-3,4-dihydro-1(2H)-naphthalenone |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C10H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIIXGDYMMKWBPB-ZETCQYMHSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.797 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.818 |
| Compound Name | (4S)-4,6,8-trihydroxytetralin-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.833596057142857 |
| Inchi | InChI=1S/C10H10O4/c11-5-3-6-7(12)1-2-8(13)10(6)9(14)4-5/h3-4,7,11-12,14H,1-2H2/t7-/m0/s1 |
| Smiles | C1CC(=O)C2=C([C@H]1O)C=C(C=C2O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all