ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)ethyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate | C32H38O15

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

  • Molecular FormulaC32H38O15
  • Average mass662.635 Da
  • Monoisotopic mass662.221069 Da
  • ChemSpider ID4946919
  • 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}-3-éthylidène-2-(β-D-glucopyranosyloxy)-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}-3-ethylidene-2-(β-D-glucopyranosyloxy)-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}-3-ethyliden-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 5-[[2-(3,4-dihydroxyphenyl)ethoxy]carbonyl]-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S,3E,4S)- [ACD/Index Name]
108789-16-8 [RN]
2H-PYRAN-4-ACETIC ACID,5-[[2-(3,4-DIHYDROXYPHENYL)ETHOXY]CARBONYL]-3-ETHYLIDENE-2-(B-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-,2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER, (2S,3E,4S)- (9CI)

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

Density: 1.5±0.1 g/cm3
Boiling Point: 929.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.7±3.0 kJ/mol
Flash Point: 295.9±27.8 °C
Index of Refraction: 1.674
Molar Refractivity: 160.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.23
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.75
Polar Surface Area: 242 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 89.4±5.0 dyne/cm
Molar Volume: 427.4±5.0 cm3

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