ChemSpider 2D Image | Methyl (1S,4aS,8S,8aS)-3-hydroxy-1-(hydroxymethyl)-8-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate | C25H34O16

Methyl (1S,4aS,8S,8aS)-3-hydroxy-1-(hydroxymethyl)-8-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate

  • Molecular FormulaC25H34O16
  • Average mass590.528 Da
  • Monoisotopic mass590.184692 Da
  • ChemSpider ID26578976

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,4aS,8S,8aS)-3-Hydroxy-1-(hydroxyméthyl)-8-[(2,3,4,6-tétra-O-acétyl-β-D-glucopyranosyl)oxy]-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, 4,4a,8,8a-tetrahydro-3-hydroxy-1-(hydroxymethyl)-8-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-, methyl ester, (1S,4aS,8S,8aS)- [ACD/Index Name]
Methyl (1S,4aS,8S,8aS)-3-hydroxy-1-(hydroxymethyl)-8-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,8S,8aS)-3-hydroxy-1-(hydroxymethyl)-8-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±6.0 kJ/mol
Flash Point: 216.9±25.0 °C
Index of Refraction: 1.543
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.50
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.50
Polar Surface Area: 209 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 414.0±5.0 cm3

Click to predict properties on the Chemicalize site


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