ChemSpider 2D Image | (2R)-2-({(2E)-3-[3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid | C36H28O16

(2R)-2-({(2E)-3-[3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid

  • Molecular FormulaC36H28O16
  • Average mass716.598 Da
  • Monoisotopic mass716.137756 Da
  • ChemSpider ID29814551

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-({(2E)-3-[3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid [ACD/IUPAC Name]
(2R)-2-({(2E)-3-[3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 5-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-, 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester [ACD/Index Name]
Acide (2R)-2-({(2E)-3-[3-{[(1R)-1-carboxy-2-(3,4-dihydroxyphényl)éthoxy]carbonyl}-2-(3,4-dihydroxyphényl)-7-hydroxy-1-benzofuran-5-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphényl)propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1137.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 175.7±3.0 kJ/mol
Flash Point: 641.8±34.3 °C
Index of Refraction: 1.754
Molar Refractivity: 178.8±0.3 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.09
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 282 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 93.2±3.0 dyne/cm
Molar Volume: 436.9±3.0 cm3

Click to predict properties on the Chemicalize site


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