(2S)-2-[(1R,2S)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
PubChem CID: 118722979
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3358623 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-[(1R,2S)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RTNQVKQMVIXUPZ-DRZSPHRISA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -1.219 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.088 |
| Compound Name | (2S)-2-[(1R,2S)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9666326705882349 |
| Inchi | InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13-/m0/s1 |
| Smiles | C1C=CC(=O)O[C@@H]1[C@@H]([C@H](C2=CC=CC=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Plumeria Obtusa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients