2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one
PubChem CID: 14282050
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| Compound Synonyms | 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one, G(8-O-4)Esculetin, CHEBI:91203, Q27163122, 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | YMXPBFBMXWPRNM-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.596430615384616 |
| Inchi | InChI=1S/C19H16O7/c1-23-14-7-11(2-4-12(14)21)19-17(9-20)24-16-8-13-10(6-15(16)26-19)3-5-18(22)25-13/h2-8,17,19-21H,9H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C4C=CC(=O)OC4=C3)CO)O |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H16O7 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients