3,5-Dicaffeoylquinic acid

CAS Registry Number®

2450-53-5

CAS Name

3,5-Dicaffeoylquinic acid

Molecular Formula

C25H24O12

Molecular Mass

516.45

Cite this Page

3,5-Dicaffeoylquinic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2450-53-5 (retrieved 2024-11-25) (CAS RN: 2450-53-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1

InChIKey

InChIKey=KRZBCHWVBQOTNZ-BBLPPJRLSA-N

SMILES

O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@H]2[C@H](O)[C@H](OC(C=CC3=CC(O)=C(O)C=C3)=O)C[C@](C(O)=O)(O)C2

Canonical SMILES

O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1O)C=CC3=CC=C(O)C(O)=C3

Other Names for this Substance

  • Cyclohexanecarboxylic acid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-, (1α,3R,4α,5R)-
  • Cinnamic acid, 3,4-dihydroxy-, 5-carboxy-2,5-dihydroxy-1,3-cyclohexylene ester
  • Cyclohexanecarboxylic acid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4-dihydroxy-, [1R-(1α,3α,4α,5β)]-
  • Cyclohexanecarboxylic acid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4-dihydroxy-, (1α,3R,4α,5R)-
  • Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, 3,5-bis(3,4-dihydroxycinnamate)

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CAS INSIGHTSTM
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