ChemSpider 2D Image | 2-({(2E)-3-[3-{[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy](hydroxy)methyl}-2-(3,4-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid | C36H32O16

2-({(2E)-3-[3-{[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy](hydroxy)methyl}-2-(3,4-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid

  • Molecular FormulaC36H32O16
  • Average mass720.630 Da
  • Monoisotopic mass720.169006 Da
  • ChemSpider ID24614981

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

2-({(2E)-3-[3-{[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy](hydroxy)methyl}-2-(3,4-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid [ACD/IUPAC Name]
2-({(2E)-3-[3-{[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy](hydroxy)methyl}-2-(3,4-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
Acide 2-({(2E)-3-[3-{[1-carboxy-2-(3,4-dihydroxyphényl)éthoxy](hydroxy)méthyl}-2-(3,4-dihydroxyphényl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[[(2E)-3-[3-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]hydroxymethyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy- [ACD/Index Name]
salvianolic acid B

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1030.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.8±3.0 kJ/mol
Flash Point: 324.8±27.8 °C
Index of Refraction: 1.744
Molar Refractivity: 178.4±0.3 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.80
ACD/LogD (pH 5.5): -2.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 281 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 97.5±3.0 dyne/cm
Molar Volume: 440.6±3.0 cm3

Click to predict properties on the Chemicalize site


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