Methyl 4,8-dihydroxy-6-(2-hydroxyethyl)-9-oxoxanthene-1-carboxylate
PubChem CID: 71726158
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4,8-dihydroxy-6-(2-hydroxyethyl)-9-oxoxanthene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZQLBTXRWMDLPL-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.9 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.064 |
| Compound Name | Methyl 4,8-dihydroxy-6-(2-hydroxyethyl)-9-oxoxanthene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.806877066666666 |
| Inchi | InChI=1S/C17H14O7/c1-23-17(22)9-2-3-10(19)16-13(9)15(21)14-11(20)6-8(4-5-18)7-12(14)24-16/h2-3,6-7,18-20H,4-5H2,1H3 |
| Smiles | COC(=O)C1=C2C(=C(C=C1)O)OC3=CC(=CC(=C3C2=O)O)CCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients