chempirical

3,5-Dicaffeoylquinic acid

C25H24O12CAS 2450-53-5516.46 g/mol

Open in Covalent MOL file
OOHOHOOHOOHOOOHOHOH
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, S, R, Sin SMILES atom order

Identifiers

CAS number
2450-53-5
SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H]1O
InChIKey
KRZBCHWVBQOTNZ-BBLPPJRLSA-N
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,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

10 names
  • Cyclohexanecarboxylic acid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-, (1α,3R,4α,5R)-
  • Cinnamic acid, 3,4-dihydroxy-, 5-carboxy-2,5-dihydroxy-1,3-cyclohexylene ester
  • Cyclohexanecarboxylic acid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4-dihydroxy-, [1R-(1α,3α,4α,5β)]-
  • Cyclohexanecarboxylic acid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4-dihydroxy-, (1α,3R,4α,5R)-
  • Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, 3,5-bis(3,4-dihydroxycinnamate)
  • (1α,3R,4α,5R)-3,5-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxycyclohexanecarboxylic acid
  • 3,5-Dicaffeylquinic acid
  • Isochlorogenic acid a
  • Quinic acid 3,5-di-O-caffeate
  • CJ 4-16-4

Work with 3,5-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

Chlorogenic acid327-97-989 % similar Neochlorogenic acid906-33-289 % similar 4-Caffeoylquinic acid905-99-778 % similar 1-Caffeoylquinic acid1241-87-863 % similar Chicoric acid6537-80-058 % similar (-)-Chicoric acid70831-56-058 % similar Caftaric acid67879-58-757 % similar Rosmarinic acid20283-92-553 % similar

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

Same formula

1,4-Dicaffeoylquinic acid1182-34-9 3,4-Dicaffeoylquinic acid14534-61-3 1,3-Dicaffeoylquinic acid19870-46-3 Cynarin30964-13-7 4,5-Dicaffeoylquinic acid57378-72-0

Elsewhere

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