ChemSpider 2D Image | Methyl (2S,3Z,4S)-2-(beta-D-allopyranosyloxy)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-3,4-dihydro-2H-pyran-5-carboxylate | C25H32O13

Methyl (2S,3Z,4S)-2-(β-D-allopyranosyloxy)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC25H32O13
  • Average mass540.514 Da
  • Monoisotopic mass540.184265 Da
  • ChemSpider ID4885034
  • 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,3Z,4S)-2-(β-D-Allopyranosyloxy)-4-{2-[2-(3,4-dihydroxyphényl)éthoxy]-2-oxoéthyl}-3-éthylidène-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 2-(β-D-allopyranosyloxy)-3-ethylidene-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S,3Z,4S)- [ACD/Index Name]
Methyl (2S,3Z,4S)-2-(β-D-allopyranosyloxy)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3Z,4S)-2-(β-D-allopyranosyloxy)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethyliden-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC 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: 772.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.0±3.0 kJ/mol
Flash Point: 257.0±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: -0.91
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.50
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.40
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

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