3-p-Coumaroylquinic acid

CAS Registry Number®

1899-30-5

CAS Name

3-p-Coumaroylquinic acid

Molecular Formula

C16H18O8

Molecular Mass

338.31

Cite this Page

3-p-Coumaroylquinic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1899-30-5 (retrieved 2024-11-22) (CAS RN: 1899-30-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    247-248 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/t11-,12-,14-,16+/m1/s1

InChIKey

InChIKey=BMRSEYFENKXDIS-NCZKRNLISA-N

SMILES

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

Canonical SMILES

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

Other Names for this Substance

  • Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1S,3R,4R,5R)-
  • Cinnamic acid, p-hydroxy-, 3-ester with 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
  • Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [1S-(1α,3α,4α,5β)]-
  • Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (1S,3R,4R,5R)-
  • (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]cyclohexanecarboxylic acid

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Deleted or Replaced CAS Registry Numbers

19030-00-3, 19030-11-6