ChemSpider 2D Image | Methyl (1S,4aR,5R,6R,7R,7aR)-1-(beta-D-glucopyranosyloxy)-4a,5,6,7-tetrahydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C17H26O13

Methyl (1S,4aR,5R,6R,7R,7aR)-1-(β-D-glucopyranosyloxy)-4a,5,6,7-tetrahydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC17H26O13
  • Average mass438.380 Da
  • Monoisotopic mass438.137329 Da
  • ChemSpider ID28506451
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(1S,4aR,5R,6R,7R,7aR)-1-(β-D-Glucopyranosyloxy)-4a,5,6,7-tétrahydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,6,7-tetrahydroxy-7-methyl-, methyl ester, (1S,4aR,5R,6R,7R,7aR)- [ACD/Index Name]
Methyl (1S,4aR,5R,6R,7R,7aR)-1-(β-D-glucopyranosyloxy)-4a,5,6,7-tetrahydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,5R,6R,7R,7aR)-1-(β-D-glucopyranosyloxy)-4a,5,6,7-tetrahydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 665.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.0±6.0 kJ/mol
Flash Point: 235.9±25.0 °C
Index of Refraction: 1.664
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.61
ACD/LogD (pH 5.5): -2.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 103.3±5.0 dyne/cm
Molar Volume: 252.0±5.0 cm3

Click to predict properties on the Chemicalize site






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