ChemSpider 2D Image | β-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate) | C22H22O11

β-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate)

  • Molecular FormulaC22H22O11
  • Average mass462.404 Da
  • Monoisotopic mass462.116211 Da
  • ChemSpider ID67155855

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate
2-O-[(2E)-3-Phenyl-2-propenoyl]-1-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose [German] [ACD/IUPAC Name]
2-O-[(2E)-3-Phenyl-2-propenoyl]-1-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose [ACD/IUPAC Name]
2-O-[(2E)-3-Phényl-2-propenoyl]-1-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose [French] [ACD/IUPAC Name]
56994-83-3 [RN]
791836-69-6 [RN]
β-D-Glucopyranose, 2-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate)
β-D-Glucopyranose, 2-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-, 1-(3,4,5-trihydroxybenzoate) [ACD/Index Name]
1-O-galloyl-2-O-cinnamoyl-??-d-glucose

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

Density: 1.6±0.1 g/cm3
Boiling Point: 800.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 279.3±27.8 °C
Index of Refraction: 1.698
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.65
ACD/KOC (pH 5.5): 248.65
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 9.74
ACD/KOC (pH 7.4): 154.83
Polar Surface Area: 183 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 96.1±5.0 dyne/cm
Molar Volume: 285.6±5.0 cm3

Click to predict properties on the Chemicalize site


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