2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one
PubChem CID: 14282052
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| Compound Synonyms | 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one, S(8-O-4)Esculetin, CHEBI:91204, Q27163123, 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GIQLHVXLWDFBDW-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-3,5-dimethoxyphenyl)-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 | -2.6651643428571434 |
| Inchi | InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-14-8-12-10(5-13(14)28-20)3-4-18(22)27-12/h3-8,17,20-21,23H,9H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C4C=CC(=O)OC4=C3)CO |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H18O8 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients