(3S,4S)-3,4,8-trihydroxytetralin-1-one
PubChem CID: 21769465
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| Compound Synonyms | (3S,4S)-3,4,8-trihydroxytetralin-1-one, (3S,4S)-3,4,8-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;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-3,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C10H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPIFRXWPEZBFHJ-WPRPVWTQSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.269 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.076 |
| Compound Name | (3S,4S)-3,4,8-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4429960571428568 |
| Inchi | InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10-/m0/s1 |
| Smiles | C1[C@@H]([C@H](C2=C(C1=O)C(=CC=C2)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients