(1S,3R,4R,5R)-4-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,3-dihydroxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexanecarboxylic acid

cas: 96990-65-7 — see every product listed under this CAS number, including other names

(1S,3R,4R,5R)-4-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,3-dihydroxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexanecarboxylic acid (CAS 96990-65-7) is a chemical reagent available from Chemat. Available pack sizes: 1mg, 100mg, 20mg. Offered by: Chemat.

• 2D
• 3D

(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (CAS 96990-65-7) is a chemical compound with the molecular formula C26H26O12 and a molecular weight of 530.5 g/mol. IUPAC name: (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid. InChIKey: SDMADMBVKYOYQN-CSPRBKSFSA-N.

Identity

Molecular formula	C26H26O12
Molecular weight	530.5 g/mol
IUPAC name	(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
InChIKey	SDMADMBVKYOYQN-CSPRBKSFSA-N
SMILES	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)(C(=O)O)O)O

Computed by PubChem (NCBI)

Synonyms: 4-Caffeoyl-5-feruloylquinic acid, 3-Feruloyl-4-caffeoylquinic acid, 3-feruoyl-4-caffeoylquinic acid, 3-feruoyl-4-caffeoyl-quinic acid

Isomers (same molecular formula)

trans-methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate C₂₆H₂₆O₁₂

methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate C₂₆H₂₆O₁₂

methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate C₂₆H₂₆O₁₂

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid C₂₆H₂₆O₁₂