3,8-Dihydroxy-4,6-dimethoxy-9-oxo-9H-xanthene-1-carboxylic acid methyl ester
PubChem CID: 5324260
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| Compound Synonyms | 3,8-Dihydroxy-4,6-dimethoxy-9-oxo-9H-xanthene-1-carboxylic acid methyl ester, 8-Carboxymethyl-1,6-dihydroxy-3,5-dimethoxyxanthone, methyl 3,8-dihydroxy-4,6-dimethoxy-9-oxo-9H-xanthene-1-carboxylate, 9H-xanthene-1-carboxylic acid, 3,8-dihydroxy-4,6-dimethoxy-9-oxo-, methyl ester, InChI=1/C17H14O8/c1-22-7-4-9(18)13-11(5-7)25-16-12(14(13)20)8(17(21)24-3)6-10(19)15(16)23-2/h4-6,18-19H,1-3H |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,8-dihydroxy-4,6-dimethoxy-9-oxoxanthene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOKTYPRIGTVGHQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.178 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.411 |
| Compound Name | 3,8-Dihydroxy-4,6-dimethoxy-9-oxo-9H-xanthene-1-carboxylic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1156042 |
| Inchi | InChI=1S/C17H14O8/c1-22-7-4-9(18)13-11(5-7)25-16-12(14(13)20)8(17(21)24-3)6-10(19)15(16)23-2/h4-6,18-19H,1-3H3 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC(=C3OC)O)C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Scheffleri (Plant) Rel Props:Source_db:cmaup_ingredients