ChemSpider 2D Image | Methyl (1R,4aR,5S,7aR)-1-(beta-L-glucopyranosyloxy)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | C19H26O12S

Methyl (1R,4aR,5S,7aR)-1-(β-L-glucopyranosyloxy)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC19H26O12S
  • Average mass478.467 Da
  • Monoisotopic mass478.114502 Da
  • ChemSpider ID82827365

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,4aR,5S,7aR)-1-(β-L-Glucopyranosyloxy)-5-hydroxy-7-({[(méthylsulfanyl)carbonyl]oxy}méthyl)-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-L-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, methyl ester, (1R,4aR,5S,7aR)- [ACD/Index Name]
Methyl (1R,4aR,5S,7aR)-1-(β-L-glucopyranosyloxy)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1R,4aR,5S,7aR)-1-(β-L-glucopyranosyloxy)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC 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: 711.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 118.8±6.0 kJ/mol
Flash Point: 383.9±35.7 °C
Index of Refraction: 1.634
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.34
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.34
Polar Surface Area: 207 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 80.1±5.0 dyne/cm
Molar Volume: 301.3±5.0 cm3

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