6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-4-methoxypyran-2-one
PubChem CID: 163031853
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-4-methoxypyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C14H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLPIXLSRTIVHDP-KGLIPLIRSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.319 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.581 |
| Compound Name | 6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-4-methoxypyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3211866210526312 |
| Inchi | InChI=1S/C14H14O5/c1-18-10-7-11(19-12(15)8-10)14(17)13(16)9-5-3-2-4-6-9/h2-8,13-14,16-17H,1H3/t13-,14+/m1/s1 |
| Smiles | COC1=CC(=O)OC(=C1)[C@@H]([C@@H](C2=CC=CC=C2)O)O |
| 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