ChemSpider 2D Image | Methyl (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate | C28H30O13

Methyl (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate

  • Molecular FormulaC28H30O13
  • Average mass574.530 Da
  • Monoisotopic mass574.168640 Da
  • ChemSpider ID9846162

  • 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

(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]oxy}-1,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-diméthoxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-5-[[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, methyl ester, (1R,3R,4S,5R)- [ACD/Index Name]
Methyl (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexancarboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475065/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 752.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 245.1±26.4 °C
Index of Refraction: 1.647
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.19
ACD/KOC (pH 5.5): 266.51
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.80
ACD/KOC (pH 7.4): 260.51
Polar Surface Area: 199 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 78.9±5.0 dyne/cm
Molar Volume: 385.1±5.0 cm3

Click to predict properties on the Chemicalize site


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