1-Caffeoylquinic acid

C16H18O9CAS 1241-87-8354.31 g/mol

Open in Covalent MOL file
OOHOHOOOHOHHOHO
AlcoholAlkeneCarboxylic acidEsterPhenol

Properties

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

Hazards

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

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Identifiers

CAS number
1241-87-8
SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C1
InChIKey
GWTUHAXUUFROTF-NCZKRNLISA-N
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
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C16H19O9 355.1024
[M + Na]+
[M + Na]+ Calcd for C16H18NaO9 377.0843
[M − H]−
[M − H]− Calcd for C16H17O9 353.0878
Elemental analysis
Anal. Calcd for C16H18O9: C, 54.24; H, 5.12.

Weigh it out

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

Names and synonyms

6 names
  • 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
  • 1-O-Caffeoylquinic acid

Work with 1-Caffeoylquinic 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

Similar compounds

1,3-Dicaffeoylquinic acid19870-46-387 % similar Cynarin30964-13-787 % similar 1,4-Dicaffeoylquinic acid1182-34-983 % similar 3,5-Dicaffeoylquinic acid2450-53-563 % similar 3,4-Dicaffeoylquinic acid14534-61-360 % similar 4,5-Dicaffeoylquinic acid57378-72-060 % similar Chicoric acid6537-80-053 % similar (-)-Chicoric acid70831-56-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorogenic acid327-97-9 Scopolin531-44-2 4-Caffeoylquinic acid905-99-7 Neochlorogenic acid906-33-2

Elsewhere

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