chempirical

1,4-Dicaffeoylquinic acid

C25H24O12CAS 1182-34-9516.46 g/mol

Open in Covalent MOL file
OOHOHOOHOOOHOHOOHOH
AlcoholAlkeneCarboxylic acidEsterPhenol

Properties

Molecular formula
C25H24O12
Molar mass
516.46 g/mol
Exact mass
516.1268 Da
Melting point
224–226 °C
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
1182-34-9
SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@@H](O)C[C@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H]1O
InChIKey
IYXQRCXQQWUFQV-GWELMYFGNA-N
InChI
InChI=1/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/t19-,20-,23-,25+/s2

Weigh it out

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

Names and synonyms

5 names
  • Cyclohexanecarboxylic acid, 1,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxy-, (1α,3R,4α,5R)-rel-
  • Cinnamic acid, 3,4-dihydroxy-, 1-carboxy-3,5-dihydroxy-1,4-cyclohexylene ester
  • Cyclohexanecarboxylic acid, 1,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,5-dihydroxy-, (1α,3α,4α,5β)-
  • Rel-(1α,3R,4α,5R)-1,4-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxycyclohexanecarboxylic acid
  • 1,4-Dicaffeylquinic acid

Work with 1,4-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

1-Caffeoylquinic acid1241-87-883 % similar 4-Caffeoylquinic acid905-99-776 % similar Chlorogenic acid327-97-963 % similar Neochlorogenic acid906-33-263 % similar Chicoric acid6537-80-055 % similar (-)-Chicoric acid70831-56-055 % similar Caftaric acid67879-58-753 % similar Ethyl caffeate102-37-450 % similar

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

Same formula

3,4-Dicaffeoylquinic acid14534-61-3 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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