ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)ethyl (2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate | C25H32O13

2-(3,4-Dihydroxyphenyl)ethyl (2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC25H32O13
  • Average mass540.514 Da
  • Monoisotopic mass540.184265 Da
  • ChemSpider ID4946920

  • 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)-3-Éthylidène-2-(β-D-glucopyranosyloxy)-4-(2-méthoxy-2-oxoéthyl)-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)-3-ethylidene-2-(β-D-glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)ethyl-(2S,3E,4S)-3-ethyliden-2-(β-D-glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-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-, methyl ester, (2S,3E,4S)- [ACD/Index Name]
108789-17-9 [RN]
2H-PYRAN-4-ACETIC ACID,5-[[2-(3,4-DIHYDROXYPHENYL)ETHOXY]CARBONYL]-3-ETHYLIDENE-2-(B-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-,METHYL ESTER, (2S,3E,4S)- (9CI)

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

Density: 1.5±0.1 g/cm3
Boiling Point: 780.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 259.7±26.4 °C
Index of Refraction: 1.630
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -0.84
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.75
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.66
Polar Surface Area: 202 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 359.8±5.0 cm3

Click to predict properties on the Chemicalize site


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