3-O-Caffeoylquinic acid methyl ester

CAS Registry Number®

123483-19-2

CAS Name

3-O-Caffeoylquinic acid methyl ester

Molecular Formula

C17H20O9

Molecular Mass

368.34

Cite this Page

3-O-Caffeoylquinic acid methyl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=123483-19-2 (retrieved 2024-11-22) (CAS RN: 123483-19-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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

InChIKey

InChIKey=MZNIJRAPCCELQX-AWOKGZDASA-N

SMILES

C(OC)(=O)[C@@]1(O)C[C@@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@H](O)[C@H](O)C1

Canonical SMILES

O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2

Other Names for this Substance

  • Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-
  • Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, methyl ester, [1S-[1α,3β(E),4α,5α]]-
  • Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-
  • 3-O-Caffeoylquinic acid methyl ester
  • (E)-Chlorogenic acid methyl ester

Deleted or Replaced CAS Registry Numbers

903515-32-2

CAS INSIGHTSTM
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