3,4,5-Trihydroxy-Benzoic Acid (2S,3S)-2-(3,4-Dihydroxy-Phenyl)-5,7-Dihydroxy-Chroman-3-Yl Ester
Representations & DB's id
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| ChEBI: | CHEBI:76126 | |
|---|---|---|
| ChEMBL: | CHEMBL126142 | |
| PubChem: | 65056 | |
| IUPAC: | [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1 | |
| Standard InChI Key: | LSHVYAFMTMFKBA-FPOVZHCZSA-N | |
| SMILES: | Oc1cc(O)c2c(c1)O[C@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O | |
Molecular propeties
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| AlogP: | 2.53 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 4 | |
| Molecular Weight: | 442.09 | |
| Topological polar surface area: | 177 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.136 | |
| Number of carbons: | 22 | |