6-Methoxy-9-oxo-9H-xanthene-2-carboxylic acid methyl ester
PubChem CID: 637117
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| Compound Synonyms | 2-Carbomethoxy-6-methoxyxanthone, 6-Methoxy-9-oxo-9H-xanthene-2-carboxylic acid methyl ester, methyl 6-methoxy-9-oxo-9H-xanthene-2-carboxylate, 9H-xanthene-2-carboxylic acid, 6-methoxy-9-oxo-, methyl ester, InChI=1/C16H12O5/c1-19-10-4-5-11-14(8-10)21-13-6-3-9(16(18)20-2)7-12(13)15(11)17/h3-8H,1-2H |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-methoxy-9-oxoxanthene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLNNOSVYGGFKMC-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -2.736 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.974 |
| Compound Name | 6-Methoxy-9-oxo-9H-xanthene-2-carboxylic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9956887333333335 |
| Inchi | InChI=1S/C16H12O5/c1-19-10-4-5-11-14(8-10)21-13-6-3-9(16(18)20-2)7-12(13)15(11)17/h3-8H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients