ChemSpider 2D Image | [(2S,3S,5S,6R,8S)-6-Butoxy-3-(beta-D-glucopyranosyloxy)-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl]methyl benzoate | C27H36O11

[(2S,3S,5S,6R,8S)-6-Butoxy-3-(β-D-glucopyranosyloxy)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl]methyl benzoate

  • Molecular FormulaC27H36O11
  • Average mass536.568 Da
  • Monoisotopic mass536.225769 Da
  • ChemSpider ID24654602

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

[(2S,3S,5S,6R,8S)-6-Butoxy-3-(β-D-glucopyranosyloxy)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl]methyl benzoate [ACD/IUPAC Name]
[(2S,3S,5S,6R,8S)-6-Butoxy-3-(β-D-glucopyranosyloxy)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl]methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de [(2S,3S,5S,6R,8S)-6-butoxy-3-(β-D-glucopyranosyloxy)-8-méthyl-9,10-dioxatétracyclo[4.3.1.02,5.03,8]déc-2-yl]méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1aS,2S,5R,5aS,5bS)-5b-[(benzoyloxy)methyl]-5-butoxytetrahydro-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl [ACD/Index 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: 672.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 220.6±25.0 °C
Index of Refraction: 1.630
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.52
ACD/KOC (pH 5.5): 291.95
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.52
ACD/KOC (pH 7.4): 291.95
Polar Surface Area: 153 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 366.5±5.0 cm3

Click to predict properties on the Chemicalize site


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