ChemSpider 2D Image | 2-Methyl-4-oxo-4H-pyran-3-yl 6-O-[(2R,3R,4S)-4-({[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}methyl)-3,4-dihydroxytetrahydro-2-furanyl]-beta-D-glucopyranoside | C26H30O15

2-Methyl-4-oxo-4H-pyran-3-yl 6-O-[(2R,3R,4S)-4-({[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}methyl)-3,4-dihydroxytetrahydro-2-furanyl]-β-D-glucopyranoside

  • Molecular FormulaC26H30O15
  • Average mass582.507 Da
  • Monoisotopic mass582.158447 Da
  • ChemSpider ID29416821

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

2-Methyl-4-oxo-4H-pyran-3-yl 6-O-[(2R,3R,4S)-4-({[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}methyl)-3,4-dihydroxytetrahydro-2-furanyl]-β-D-glucopyranoside [ACD/IUPAC Name]
2-Methyl-4-oxo-4H-pyran-3-yl-6-O-[(2R,3R,4S)-4-({[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}methyl)-3,4-dihydroxytetrahydro-2-furanyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-[(2R,3R,4S)-4-({[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]oxy}méthyl)-3,4-dihydroxytétrahydro-2-furanyl]-β-D-glucopyranoside de 2-méthyl-4-oxo-4H-pyran-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2-methyl-4-oxo-4H-pyran-3-yl 6-O-[(2R,3R,4S)-4-[[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]methyl]tetrahydro-3,4-dihydroxy-2-furanyl]- [ACD/Index 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: 920.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.2±3.0 kJ/mol
Flash Point: 306.3±27.8 °C
Index of Refraction: 1.680
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.32
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.93
Polar Surface Area: 231 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 93.9±5.0 dyne/cm
Molar Volume: 354.0±5.0 cm3

Click to predict properties on the Chemicalize site


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