4,5-Di-O-caffeoylquinic acid methyl ester

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For Research Use Only.

Category

Other NPs

Cat.No.

NP4413

CAS

188742-80-5

Product Name

4,5-Di-O-caffeoylquinic acid methyl ester

Structure

Product Details

Description

4,5-Di-O-caffeoylquinic acid methyl ester is isolated from the flowerbud of Lonicera japonica Thunb.

Synonyms

Methyl 4,5-di-O-caffeoylquinate; Methyl 4,5-dicaffeoylquinate; methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

IUPAC Name

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

Molecular Weight

530.482

Molecular Formula

C26H26O12

Canonical SMILES

COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1

InChIKey

PKJBSZTYNDRXEQ-GMGOHGFSSA-N

Purity

97.5%

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