ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)ethyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-2-(beta-D-glucopyranosyloxy)-3-(2-hydroxyethylidene)-3,4-dihydro-2H-pyran-5-carboxylate | C32H38O16

2-(3,4-Dihydroxyphenyl)ethyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-2-(β-D-glucopyranosyloxy)-3-(2-hydroxyethylidene)-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC32H38O16
  • Average mass678.635 Da
  • Monoisotopic mass678.216003 Da
  • ChemSpider ID9094743
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S,3E,4S)-4-{2-[2-(3,4-Dihydroxyphényl)éthoxy]-2-oxoéthyl}-2-(β-D-glucopyranosyloxy)-3-(2-hydroxyéthylidène)-3,4-dihydro-2H-pyrane-5-carboxylate de 2-(3,4-dihydroxyphényl)éthyle [French] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)ethyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-2-(β-D-glucopyranosyloxy)-3-(2-hydroxyethylidene)-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)ethyl-(2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-2-(β-D-glucopyranosyloxy)-3-(2-hydroxyethyliden)-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 5-[[2-(3,4-dihydroxyphenyl)ethoxy]carbonyl]-2-(β-D-glucopyranosyloxy)-3,4-dihydro-3-(2-hydroxyethylidene)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S,3E,4S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 975.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.8±3.0 kJ/mol
Flash Point: 310.0±27.8 °C
Index of Refraction: 1.688
Molar Refractivity: 161.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.50
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.45
Polar Surface Area: 262 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 96.7±5.0 dyne/cm
Molar Volume: 424.6±5.0 cm3

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