chempirical

3,4-Dicaffeoylquinic acid

C25H24O12CAS 14534-61-3516.46 g/mol

Open in Covalent MOL file
OOHOHOOHHOOHOOOOHHO
AlcoholAlkeneCarboxylic acidEsterPhenol

Properties

Molecular formula
C25H24O12
Molar mass
516.46 g/mol
Exact mass
516.1268 Da
logP
1.03Crippen estimate
Polar surface area
211.3 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
7
Stereocentres
R, R, S, Rin SMILES atom order

Identifiers

CAS number
14534-61-3
SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChIKey
UFCLZKMFXSILNL-BBLPPJRLSA-N
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)-
  • Cinnamic acid, 3,4-dihydroxy-, 5-carboxy-3,5-dihydroxy-1,2-cyclohexylene ester, stereoisomer
  • Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-, [1S-(1α,3β,4α,5α)]-
  • (1S,3R,4R,5R)-3,4-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxycyclohexanecarboxylic acid
  • Isochlorogenic acid b
  • Quinic acid 3,4-di-O-caffeate

Work with 3,4-Dicaffeoylquinic 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

4-Caffeoylquinic acid905-99-790 % similar Chlorogenic acid327-97-984 % similar Neochlorogenic acid906-33-284 % similar 1-Caffeoylquinic acid1241-87-860 % similar Chicoric acid6537-80-053 % similar (-)-Chicoric acid70831-56-053 % similar Caftaric acid67879-58-752 % similar Rosmarinic acid20283-92-548 % similar

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

Same formula

1,4-Dicaffeoylquinic acid1182-34-9 1,3-Dicaffeoylquinic acid19870-46-3 3,5-Dicaffeoylquinic acid2450-53-5 Cynarin30964-13-7 4,5-Dicaffeoylquinic acid57378-72-0

Elsewhere

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