Isochlorogenic Acid
[CAS# 534-61-2]

Identification

• Name: Isochlorogenic Acid
• Synonyms: (1S,3R,4S,5R)-3-[3-(3,4-Dihydroxyphenyl)Prop-2-Enoyloxy]-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid; (1S,3R,4S,5R)-3-[3-(3,4-Dihydroxyphenyl)Prop-2-Enoyloxy]-1,4,5-Trihydroxy-Cyclohexane-1-Carboxylic Acid; (1S,3R,4S,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-1,4,5-Trihydroxy-Cyclohexane-1-Carboxylic Acid
• Molecular Formula: C₁₆H₁₈O₉
• Molecular Weight: 354.31
• CAS Registry Number: 534-61-2
• EINECS: 208-603-2
• SMILES: [C@]2(C[C@@H](OC(/C=C/C1=CC=C(O)C(=C1)O)=O)[C@H]([C@@H](C2)O)O)(C(=O)O)O
• InChI: 1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16+/m1/s1
• InChIKey: CWVRJTMFETXNAD-BMNNCGMMSA-N