Kavapyrone
PubChem CID: 71296128
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| Compound Synonyms | Kavapyrone, CHEBI:6116, 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]-2H-pyran-2-one, (+)-(7R,8S)-epoxy-5,6-didehydrokavain, 4-methoxy-6-((2R,3S)-3-phenyloxiran-2-yl)pyran-2-one, 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one, 4-methoxy-6-((2R,3S)-3-phenyloxiran-2-yl)-2H-pyran-2-one, Q27089357 |
|---|---|
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLGUXXSGWWCJQW-KBPBESRZSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.004 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.319 |
| Compound Name | Kavapyrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9251585333333332 |
| Inchi | InChI=1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1 |
| Smiles | COC1=CC(=O)OC(=C1)[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 Artocarpus Altilis (Plant) Rel Props:Source_db:cmaup_ingredients