ChemSpider 2D Image | Methyl (1aS,2R,5aS,6S,6aR)-2-(beta-L-glucopyranosyloxy)-5a,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylate | C17H24O12

Methyl (1aS,2R,5aS,6S,6aR)-2-(β-L-glucopyranosyloxy)-5a,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylate

  • Molecular FormulaC17H24O12
  • Average mass420.365 Da
  • Monoisotopic mass420.126770 Da
  • ChemSpider ID82827258

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1aS,2R,5aS,6S,6aR)-2-(β-L-Glucopyranosyloxy)-5a,6-dihydroxy-1a-méthyl-1a,1b,2,5a,6,6a-hexahydrooxiréno[4,5]cyclopenta[1,2-c]pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (1aS,2R,5aS,6S,6aR)-2-(β-L-glucopyranosyloxy)-5a,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(1aS,2R,5aS,6S,6aR)-2-(β-L-glucopyranosyloxy)-5a,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylat [German] [ACD/IUPAC Name]
Oxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylic acid, 2-(β-L-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester, (1aS,2R,5aS,6S,6aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 677.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±6.0 kJ/mol
Flash Point: 244.2±25.0 °C
Index of Refraction: 1.658
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.26
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): -2.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 188 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 93.2±5.0 dyne/cm
Molar Volume: 244.6±5.0 cm3

Click to predict properties on the Chemicalize site


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