Cheliensisin A
PubChem CID: 56683717
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| Compound Synonyms | Cheliensisin A, ((2R,3S)-6-oxo-2-((2S,3R)-3-phenyloxiran-2-yl)-2,3-dihydropyran-3-yl) acetate, [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate, CHEMBL1818734, SCHEMBL15937093, GC-51, 6(7,8-Epoxy-styryl)-5-acetoxy-5,6-dihydro-2-pyrone |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHZVYVPVHRHEHF-MYPMTAMASA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.173 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.9 |
| Compound Name | Cheliensisin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3993863999999996 |
| Inchi | InChI=1S/C15H14O5/c1-9(16)18-11-7-8-12(17)19-14(11)15-13(20-15)10-5-3-2-4-6-10/h2-8,11,13-15H,1H3/t11-,13+,14+,15-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]2[C@H](O2)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all