ChemSpider 2D Image | Methyl (1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-7-(hydroxymethyl)-5-{[(2Z)-3-(4-methoxyphenyl)-2-propenoyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | C27H32O13

Methyl (1S,4aS,5R,7aS)-1-(β-D-glucopyranosyloxy)-7-(hydroxymethyl)-5-{[(2Z)-3-(4-methoxyphenyl)-2-propenoyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC27H32O13
  • Average mass564.535 Da
  • Monoisotopic mass564.184265 Da
  • ChemSpider ID24710545

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,5R,7aS)-1-(β-D-Glucopyranosyloxy)-7-(hydroxyméthyl)-5-{[(2Z)-3-(4-méthoxyphényl)-2-propenoyl]oxy}-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-5-[[(2Z)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, methyl ester, (1S,4aS,5R,7aS)- [ACD/Index Name]
Methyl (1S,4aS,5R,7aS)-1-(β-D-glucopyranosyloxy)-7-(hydroxymethyl)-5-{[(2Z)-3-(4-methoxyphenyl)-2-propenoyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,5R,7aS)-1-(β-D-glucopyranosyloxy)-7-(hydroxymethyl)-5-{[(2Z)-3-(4-methoxyphenyl)-2-propenoyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-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: 799.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 264.0±26.4 °C
Index of Refraction: 1.637
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.78
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.78
Polar Surface Area: 191 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 376.9±5.0 cm3

Click to predict properties on the Chemicalize site


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