ChemSpider 2D Image | 4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid | C27H22O12

4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid

  • Molecular FormulaC27H22O12
  • Average mass538.456 Da
  • Monoisotopic mass538.111145 Da
  • ChemSpider ID4816147
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Benzofurancarboxylic acid, 4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy- [ACD/Index Name]
4-{(1E)-3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonsäure [German] [ACD/IUPAC Name]
4-{(1E)-3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid [ACD/IUPAC Name]
4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid
Acide 4-{(1E)-3-[1-carboxy-2-(3,4-dihydroxyphényl)éthoxy]-3-oxo-1-propén-1-yl}-2-(3,4-dihydroxyphényl)-7-hydroxy-2,3-dihydro-1-benzofurane-3-carboxylique [French] [ACD/IUPAC Name]
[28831-65-4]
28831-65-4 [RN]
Lithospermic acid
LITHOSPERMIC ACID A
MFCD03427311

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 862.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±3.0 kJ/mol
Flash Point: 291.3±27.8 °C
Index of Refraction: 1.745
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -2.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 96.2±3.0 dyne/cm
Molar Volume: 327.8±3.0 cm3

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