ChemSpider 2D Image | Methyl (1S,4aS,6R,7S,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C17H26O11

Methyl (1S,4aS,6R,7S,7aS)-1-(β-D-glucopyranosyloxy)-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC17H26O11
  • Average mass406.382 Da
  • Monoisotopic mass406.147522 Da
  • ChemSpider ID24699846

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aS,6R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-6-hydroxy-7-(hydroxyméthyl)-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-6-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,6R,7S,7aS)- [ACD/Index Name]
Methyl (1S,4aS,6R,7S,7aS)-1-(β-D-glucopyranosyloxy)-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,6R,7S,7aS)-1-(β-D-glucopyranosyloxy)-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480665/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 662.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.6±6.0 kJ/mol
Flash Point: 237.2±25.0 °C
Index of Refraction: 1.620
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -4.07
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: 175 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 82.3±5.0 dyne/cm
Molar Volume: 257.2±5.0 cm3

Click to predict properties on the Chemicalize site


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