Methyl 4-hydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
PubChem CID: 71726159
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-hydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPYOCWDHQYRQLJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.963 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.15 |
| Compound Name | Methyl 4-hydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6656778 |
| Inchi | InChI=1S/C18H16O7/c1-23-12-7-9(5-6-19)8-13-15(12)16(21)14-10(18(22)24-2)3-4-11(20)17(14)25-13/h3-4,7-8,19-20H,5-6H2,1-2H3 |
| Smiles | COC1=CC(=CC2=C1C(=O)C3=C(C=CC(=C3O2)O)C(=O)OC)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 Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients