(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
PubChem CID: 162851495
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLZODKWLXWVJLS-CYBMUJFWSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.757 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.991 |
| Compound Name | (2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8184326705882348 |
| Inchi | InChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3/t13-/m1/s1 |
| Smiles | CC(=O)C1=CC2=C(C=C1)O[C@@](CC2=O)(C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Segetum (Plant) Rel Props:Source_db:cmaup_ingredients