ChemSpider 2D Image | methyl 3,5-di-O-caffeoyl quinate | C26H26O12

methyl 3,5-di-O-caffeoyl quinate

  • Molecular FormulaC26H26O12
  • Average mass530.477 Da
  • Monoisotopic mass530.142456 Da
  • ChemSpider ID24692051
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3,5-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-, methyl ester, (3R,5R)- [ACD/Index Name]
Methyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate [ACD/IUPAC Name]
methyl 3,5-di-O-caffeoyl quinate
Methyl-(3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]
methyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate
  • Miscellaneous
    • Chemical Class:

      A methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-<element>O</element>-caffeoyl quinic acid with methanol. Isolated from <ital>Suaeda glauca</ital> and <ital>Dichroc ephala bicolor</ital>, it exhibits hepatoprotective activity. ChEBI CHEBI:66708
      A methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichroc; ephala bicolor, it exhibits hepatopr otective activity. ChEBI

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 754.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 252.0±26.4 °C
Index of Refraction: 1.685
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.19
ACD/KOC (pH 5.5): 243.99
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.64
ACD/KOC (pH 7.4): 235.17
Polar Surface Area: 200 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 90.8±5.0 dyne/cm
Molar Volume: 338.8±5.0 cm3

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