ChemSpider 2D Image | 2-Phenylethyl 6-O-[(2R,3R,4S)-4-({[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}methyl)-3,4-dihydroxytetrahydro-2-furanyl]-beta-D-glucopyranoside | C28H34O13

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

  • Molecular FormulaC28H34O13
  • Average mass578.562 Da
  • Monoisotopic mass578.199951 Da
  • ChemSpider ID9988534

  • 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-Phenylethyl 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-Phenylethyl-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-phényléthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2-phenylethyl 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: 1.5±0.1 g/cm3
Boiling Point: 838.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.7±3.0 kJ/mol
Flash Point: 275.2±27.8 °C
Index of Refraction: 1.668
Molar Refractivity: 140.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.74
ACD/KOC (pH 5.5): 89.45
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 87.82
Polar Surface Area: 205 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 86.5±5.0 dyne/cm
Molar Volume: 377.7±5.0 cm3

Click to predict properties on the Chemicalize site


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