ChemSpider 2D Image | Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[6-O-(alpha-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | C22H32O14

Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[6-O-(α-D-xylopyranosyl)-β-D-glucopyranosyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC22H32O14
  • Average mass520.481 Da
  • Monoisotopic mass520.179199 Da
  • ChemSpider ID29397426

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,4aS,7aS)-7-(Hydroxyméthyl)-1-{[6-O-(α-D-xylopyranosyl)-β-D-glucopyranosyl]oxy}-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-1-[(6-O-α-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-, methyl ester, (1S,4aS,7aS)- [ACD/Index Name]
Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[6-O-(α-D-xylopyranosyl)-β-D-glucopyranosyl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,7aS)-7-(hydroxymethyl)-1-{[6-O-(α-D-xylopyranosyl)-β-D-glucopyranosyl]oxy}-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: 792.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±6.0 kJ/mol
Flash Point: 269.8±26.4 °C
Index of Refraction: 1.640
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.06
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.06
Polar Surface Area: 214 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 86.2±5.0 dyne/cm
Molar Volume: 322.6±5.0 cm3

Click to predict properties on the Chemicalize site


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