ChemSpider 2D Image | 3-[(E)-2-(3,4-Dihydroxyphenyl)vinyl] 1-methyl (1R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxy-1-methoxy-1,3-cyclohexanedicarboxylate | C27H28O12

3-[(E)-2-(3,4-Dihydroxyphenyl)vinyl] 1-methyl (1R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxy-1-methoxy-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC27H28O12
  • Average mass544.504 Da
  • Monoisotopic mass544.158081 Da
  • ChemSpider ID4477851

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1R,4S,5R)-5-{[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]oxy}-4-hydroxy-1-méthoxy-1,3-cyclohexanedicarboxylate de 3-[(E)-2-(3,4-dihydroxyphényl)vinyle] et de 1-méthyle [French] [ACD/IUPAC Name]
1,3-Cyclohexanedicarboxylic acid, 5-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4-hydroxy-1-methoxy-, 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl] 1-methyl ester, (1R,4S,5R)- [ACD/Index Name]
3-[(E)-2-(3,4-Dihydroxyphenyl)vinyl] 1-methyl (1R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxy-1-methoxy-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
3-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]-1-methyl-(1R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxy-1-methoxy-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
1-O-Methyl-3,5-O-dicaffeoyl quinic acid methyl ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 771.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 255.4±26.4 °C
Index of Refraction: 1.656
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.10
ACD/KOC (pH 5.5): 706.52
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.44
ACD/KOC (pH 7.4): 678.47
Polar Surface Area: 189 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 80.6±5.0 dyne/cm
Molar Volume: 363.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement