[(4R)-6-(hydroxymethyl)-5-oxo-4H-oxepin-4-yl] acetate
PubChem CID: 155511727
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| Compound Synonyms | CHEMBL4436532 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4R)-6-(hydroxymethyl)-5-oxo-4H-oxepin-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C9H10O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVRXELCLKZRFCG-MRVPVSSYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | 0.071 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.218 |
| Compound Name | [(4R)-6-(hydroxymethyl)-5-oxo-4H-oxepin-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 198.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9021787999999997 |
| Inchi | InChI=1S/C9H10O5/c1-6(11)14-8-2-3-13-5-7(4-10)9(8)12/h2-3,5,8,10H,4H2,1H3/t8-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=COC=C(C1=O)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmos Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients