4-Caffeoylquinic acid

CAS Registry Number®

905-99-7
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CAS Name

4-Caffeoylquinic acid

Molecular Formula

C16H18O9

Molecular Mass

354.31

Cite this Page

4-Caffeoylquinic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=905-99-7 (retrieved 2024-06-16) (CAS RN: 905-99-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

InChIKey

InChIKey=GYFFKZTYYAFCTR-NCZKRNLISA-N

SMILES

O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2[C@H](O)C[C@](C(O)=O)(O)C[C@H]2O

Canonical SMILES

O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1

Other Names for this Substance

  • Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxy-, (1α,3R,4α,5R)-
  • Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, [1R-(1α,3α,4α,5β)]-
  • Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester
  • Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1α,3R,4α,5R)-
  • (1α,3R,4α,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid

Deleted or Replaced CAS Registry Numbers

110025-93-9, 17608-52-5, 35906-35-5

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