ChemSpider 2D Image | Methyl (1R,4aS,8S,8aS)-8-(beta-D-glucopyranosyloxy)-3-hydroxy-1-(hydroxymethyl)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate | C17H26O12

Methyl (1R,4aS,8S,8aS)-8-(β-D-glucopyranosyloxy)-3-hydroxy-1-(hydroxymethyl)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate

  • Molecular FormulaC17H26O12
  • Average mass422.381 Da
  • Monoisotopic mass422.142426 Da
  • ChemSpider ID35518522

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1R,4aS,8S,8aS)-8-(β-D-Glucopyranosyloxy)-3-hydroxy-1-(hydroxyméthyl)-4,4a,8,8a-tétrahydro-1H,3H-pyrano[3,4-c]pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(β-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-3-hydroxy-1-(hydroxymethyl)-, methyl ester, (1R,4aS,8S,8aS)- [ACD/Index Name]
Methyl (1R,4aS,8S,8aS)-8-(β-D-glucopyranosyloxy)-3-hydroxy-1-(hydroxymethyl)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(1R,4aS,8S,8aS)-8-(β-D-glucopyranosyloxy)-3-hydroxy-1-(hydroxymethyl)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylat [German] [ACD/IUPAC Name]
10-Hydroxymorroniside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 689.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.6±6.0 kJ/mol
Flash Point: 246.2±25.0 °C
Index of Refraction: 1.617
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.78
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 83.2±5.0 dyne/cm
Molar Volume: 263.2±5.0 cm3

Click to predict properties on the Chemicalize site


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