ChemSpider 2D Image | (2R)-2-({3-[(2S,3S)-3-{[(1S)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid | C36H32O16

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

  • Molecular FormulaC36H32O16
  • Average mass720.630 Da
  • Monoisotopic mass720.169006 Da
  • ChemSpider ID4477461

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-2-({3-[(2S,3S)-3-{[(1S)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid [ACD/IUPAC Name]
(2R)-2-({3-[(2S,3S)-3-{[(1S)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
4-Benzofuranpropanoic acid, 3-[[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, α-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S )- [ACD/Index Name]
Acide (2R)-2-({3-[(2S,3S)-3-{[(1S)-1-carboxy-2-(3,4-dihydroxyphényl)éthoxy]carbonyl}-2-(3,4-dihydroxyphényl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]propanoyl}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: 1016.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.5±3.0 kJ/mol
Flash Point: 320.2±27.8 °C
Index of Refraction: 1.712
Molar Refractivity: 175.1±0.3 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 278 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 92.6±3.0 dyne/cm
Molar Volume: 447.1±3.0 cm3

Click to predict properties on the Chemicalize site


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