8-Carboxymethyl-1,3,5,6-tetrahydroxyxanthone
PubChem CID: 12051848
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| Compound Synonyms | 8-carboxymethyl-1,3,5,6-tetrahydroxyxanthone, methyl 3,4,8-trihydroxy-6-methoxy-9-oxo-xanthene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,4,8-trihydroxy-6-methoxy-9-oxoxanthene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDFOHPZYWVBCGL-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.894 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.196 |
| Compound Name | 8-Carboxymethyl-1,3,5,6-tetrahydroxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 332.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.910303466666667 |
| Inchi | InChI=1S/C16H12O8/c1-22-6-3-8(17)12-10(4-6)24-15-11(14(12)20)7(16(21)23-2)5-9(18)13(15)19/h3-5,17-19H,1-2H3 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC(=C3O)O)C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Scheffleri (Plant) Rel Props:Source_db:cmaup_ingredients