ChemSpider 2D Image | cis-chlorogenic acid | C17H20O9

cis-chlorogenic acid

  • Molecular FormulaC17H20O9
  • Average mass368.335 Da
  • Monoisotopic mass368.110718 Da
  • ChemSpider ID28944763

  • 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

(1S,3R,4R,5R)-3-{[(2Z)-3-(3,4-Dihydroxyphényl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
cis-chlorogenic acid
Cyclohexanecarboxylic acid, 3-[[(2Z)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)- [ACD/Index Name]
Methyl (1S,3R,4R,5R)-3-{[(2Z)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1S,3R,4R,5R)-3-{[(2Z)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 577.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 208.1±23.6 °C
Index of Refraction: 1.646
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.17
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.73
Polar Surface Area: 154 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 84.1±5.0 dyne/cm
Molar Volume: 239.4±5.0 cm3

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