(1S,3R,4R,5R)-Butyl 3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylate, 97%

cas: 132741-56-1 — see every product listed under this CAS number, including other names

(1S,3R,4R,5R)-Butyl 3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylate, 97% (CAS 132741-56-1) is a chemical reagent available from Chemat. Available pack sizes: 1mg, 5mg. Offered by: BLDpharm.

• 2D
• 3D

Butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate (CAS 132741-56-1) is a chemical compound with the molecular formula C20H26O9 and a molecular weight of 410.4 g/mol. IUPAC name: butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate. InChIKey: VNLREARKISTOAD-SNQQTVKYSA-N.

Identity

Molecular formula	C20H26O9
Molecular weight	410.4 g/mol
IUPAC name	butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
InChIKey	VNLREARKISTOAD-SNQQTVKYSA-N
SMILES	CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

Computed by PubChem (NCBI)

Synonyms: Chlorogenic acid butyl ester, Butyl chlorogenate, orb1737441, 3-O-caffeoylquinic acid butyl ester

Isomers (same molecular formula)

(1R,2R,3R,6R,8S,12R,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione C₂₀H₂₆O₉

(1R,4R,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione C₂₀H₂₆O₉

[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate C₂₀H₂₆O₉

[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate C₂₀H₂₆O₉

(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione C₂₀H₂₆O₉

2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one C₂₀H₂₆O₉

(1R,4R,5R,7R,8R,11R,13S,16S,17S,18S,19R)-4,5,7,8,16,17-hexahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one C₂₀H₂₆O₉

(1S,4R,5R,6R,7R,11R,13S,17S,18S,19R)-4,5,6,17-tetrahydroxy-6-(hydroxymethyl)-14,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione C₂₀H₂₆O₉