1-Caffeoylquinic acid

CAS Registry Number®

1241-87-8

CAS Name

1-Caffeoylquinic acid

Molecular Formula

C16H18O9

Molecular Mass

354.31

Cite this Page

1-Caffeoylquinic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1241-87-8 (retrieved 2024-10-06) (CAS RN: 1241-87-8).  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)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16+/m1/s1

InChIKey

InChIKey=GWTUHAXUUFROTF-NCZKRNLISA-N

SMILES

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

Canonical SMILES

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

Other Names for this Substance

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

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