ChemSpider 2D Image | [(3R,5R,6S,8S)-3-(beta-D-Glucopyranosyloxy)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl]methyl benzoate | C23H28O11

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

  • Molecular FormulaC23H28O11
  • Average mass480.462 Da
  • Monoisotopic mass480.163147 Da
  • ChemSpider ID22912912

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

[(3R,5R,6S,8S)-3-(β-D-Glucopyranosyloxy)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl]methyl benzoate [ACD/IUPAC Name]
[(3R,5R,6S,8S)-3-(β-D-Glucopyranosyloxy)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]dec-2-yl]methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de [(3R,5R,6S,8S)-3-(β-D-glucopyranosyloxy)-6-hydroxy-8-méthyl-9,10-dioxatétracyclo[4.3.1.02,5.03,8]déc-2-yl]méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1aR,2S,5S,5aR)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-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: 1.6±0.1 g/cm3
Boiling Point: 683.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 235.9±25.0 °C
Index of Refraction: 1.686
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.34
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.34
Polar Surface Area: 164 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 88.5±5.0 dyne/cm
Molar Volume: 293.5±5.0 cm3

Click to predict properties on the Chemicalize site


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