5-Hydroxy-2-(hydroxymethyl)-7-methoxy-6-(methoxymethyl)chromen-4-one
PubChem CID: 10015748
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| Compound Synonyms | 2-hydroxymethyl-6-methoxymethyleugenin, 5-hydroxy-2-(hydroxymethyl)-7-methoxy-6-(methoxymethyl)chromen-4-one, CHEMBL464294, CHEBI:199323, 5-Hydroxy-2-(hydroxymethyl)-7-methoxy-6-(methoxymethyl)-4H-1-benzopyran-4-one |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | BXYJIQZTOCYBGX-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | 5-Hydroxy-2-(hydroxymethyl)-7-methoxy-6-(methoxymethyl)chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.079 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 266.25 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(hydroxymethyl)-7-methoxy-6-(methoxymethyl)chromen-4-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.427217484210526 |
| Inchi | InChI=1S/C13H14O6/c1-17-6-8-10(18-2)4-11-12(13(8)16)9(15)3-7(5-14)19-11/h3-4,14,16H,5-6H2,1-2H3 |
| Smiles | COCC1=C(C=C2C(=C1O)C(=O)C=C(O2)CO)OC |
| Xlogp | 0.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C13H14O6 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Kochiana (Plant) Rel Props:Source_db:cmaup_ingredients