ChemSpider 2D Image | Cynarine | C25H24O12

Cynarine

  • Molecular FormulaC25H24O12
  • Average mass516.451 Da
  • Monoisotopic mass516.126770 Da
  • ChemSpider ID4445082

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,3R,4S,5R)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid
(1R,3R,4S,5R)-1,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,5-dihydroxycyclohexanecarboxylic acid
(1R,3R,4S,5R)-1,3-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4,5-dihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,3R,4S,5R)-1,3-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4,5-dihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
(1R,3R,4S,5R)-1,3-Bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexanecarboxylic acid
[1R-(1a,3a,4a,5b)]-1,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxycyclohexanecarboxylic Acid
1,5-Dicaffeoylquinic acid
1,5-Dicaffeylquinic Acid
1,5-di-O-Caffeoylquinic acid
1,5-DQA
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3276 [DBID]
AIDS008522 [DBID]
AIDS-008522 [DBID]
C10445 [DBID]
  • Miscellaneous

    • Chemical Class:

      An alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of ()-quinic acid with two molecules of trans-caffeic acid. ChEBI CHEBI:520
      An alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of (<ital></ital>)-quinic acid with two molecules of trans-caffeic acid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:520
      An alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of (<minus/>)-quinic acid with two molecules of <stereo>trans</stereo>-caffeic acid respectively. ChEBI CHEBI:520

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 819.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.9±3.0 kJ/mol
Flash Point: 278.1±27.8 °C
Index of Refraction: 1.719
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.64
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 103.9±5.0 dyne/cm
Molar Volume: 314.0±5.0 cm3

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