ChemSpider 2D Image | [(1S)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate | C22H26O10

[(1S)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate

  • Molecular FormulaC22H26O10
  • Average mass450.436 Da
  • Monoisotopic mass450.152588 Da
  • ChemSpider ID21542561

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

[(1S)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate [ACD/IUPAC Name]
[(1S)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de [(1S)-1-(β-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tétrahydrocyclopenta[c]pyran-7-yl]méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S)-7-[(benzoyloxy)methyl]-1,4a,5,7a-tetrahydro-5-hydroxycyclopenta[c]pyran-1-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: 728.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 254.0±26.4 °C
Index of Refraction: 1.659
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.11
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.11
Polar Surface Area: 155 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 79.5±5.0 dyne/cm
Molar Volume: 295.1±5.0 cm3

Click to predict properties on the Chemicalize site


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