ChemSpider 2D Image | 4-[(1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl]phenyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside | C26H30O13

4-[(1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl]phenyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranoside

  • Molecular FormulaC26H30O13
  • Average mass550.509 Da
  • Monoisotopic mass550.168640 Da
  • ChemSpider ID57620726

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

120926-46-7 [RN]
2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-glucopyranoside de 4-[(1E)-3-(2,4-dihydroxyphényl)-3-oxo-1-propén-1-yl]phényle [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-[[2-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-β-D-glucopyranosyl]oxy]phenyl]-, (2E)- [ACD/Index Name]
4-[(1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl]phenyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranoside [ACD/IUPAC Name]
4-[(1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl]phenyl-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
isoliquiritinapioside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 901.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.2±3.0 kJ/mol
Flash Point: 301.9±27.8 °C
Index of Refraction: 1.709
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.43
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.56
Polar Surface Area: 216 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 101.0±5.0 dyne/cm
Molar Volume: 336.4±5.0 cm3

Click to predict properties on the Chemicalize site


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