4-O-Caffeoylquinic acid methyl ester

CAS Registry Number®

123372-74-7
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CAS Name

4-O-Caffeoylquinic acid methyl ester

Molecular Formula

C17H20O9

Molecular Mass

368.34

Cite this Page

4-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=123372-74-7 (retrieved 2024-09-19) (CAS RN: 123372-74-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    115-116 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

InChIKey

InChIKey=SMFKCIHIAHWGGL-AWOKGZDASA-N

SMILES

O(C(/C=C/C1=CC(O)=C(O)C=C1)=O)[C@@H]2[C@H](O)C[C@](C(OC)=O)(O)C[C@H]2O

Canonical SMILES

O=C(OC1C(O)CC(O)(C(=O)OC)CC1O)C=CC2=CC=C(O)C(O)=C2

Other Names for this Substance

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

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