chempirical

Chlorogenic acid

C16H18O9CAS 327-97-9354.31 g/mol

Open in Covalent MOL file
OOHOHOOHOOHHOOH
AlcoholAlkeneCarboxylic acidEsterPhenol

Properties

Molecular formula
C16H18O9
Molar mass
354.31 g/mol
Exact mass
354.0951 Da
Melting point
206–207 °C
logP
-0.65Crippen estimate
Polar surface area
164.8 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
4
Stereocentres
R, S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
327-97-9
SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey
CWVRJTMFETXNAD-NCZKRNLISA-N
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all
  • Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
  • Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1α,3β,4α,5α)]-
  • Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
  • (1S,3R,4R,5R)-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
  • 3-Caffeoylquinic acid
  • 3-O-Caffeoylquinic acid
  • 3-(3,4-Dihydroxycinnamoyl)quinic acid
  • Caffeoylquinic acid
  • 3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid
  • NSC 407296
  • Heriguard
  • NSC 70861
  • SW 85834
  • 5-Chlorogenic acid

Work with Chlorogenic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Neochlorogenic acid906-33-2Stereoisomer

Similar compounds

3,5-Dicaffeoylquinic acid2450-53-589 % similar 3,4-Dicaffeoylquinic acid14534-61-384 % similar 4,5-Dicaffeoylquinic acid57378-72-084 % similar 1,3-Dicaffeoylquinic acid19870-46-375 % similar Cynarin30964-13-775 % similar 1,4-Dicaffeoylquinic acid1182-34-963 % similar Chicoric acid6537-80-054 % similar (-)-Chicoric acid70831-56-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Caffeoylquinic acid1241-87-8 Scopolin531-44-2 4-Caffeoylquinic acid905-99-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook