3,4,5-Trihydroxy-Benzoic Acid (2R,3S)-5,7-Dihydroxy-2-(3,4,5-Trihydroxy-Phenyl)-Chroman-3-Yl Ester
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL126079 | |
| PubChem: | 5276890 | |
| IUPAC: | [(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1 | |
| Standard InChI Key: | WMBWREPUVVBILR-GHTZIAJQSA-N | |
| SMILES: | Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O | |
Molecular propeties
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| AlogP: | 2.23 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 4 | |
| Molecular Weight: | 458.08 | |
| Topological polar surface area: | 197 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.136 | |
| Number of carbons: | 22 | |