Chlorogenic Acid Methyl Ester
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL416955 | |
| PubChem: | 6476139 | |
| IUPAC: | methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate | |
| Standard InChI: | InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 | |
| Standard InChI Key: | MZNIJRAPCCELQX-AWOKGZDASA-N | |
| SMILES: | COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O | |
Molecular propeties
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| AlogP: | -0.56 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 2 | |
| Molecular Weight: | 368.11 | |
| Topological polar surface area: | 154 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.412 | |
| Number of carbons: | 17 | |