ChemSpider 2D Image | 6-O-[(1R,4aS,5R,7aS)-7-(Acetoxymethyl)-5-butoxy-4-(methoxycarbonyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]-1,2,3,4-tetra-O-acetyl-beta-D-glucopyranose | C31H42O16

6-O-[(1R,4aS,5R,7aS)-7-(Acetoxymethyl)-5-butoxy-4-(methoxycarbonyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]-1,2,3,4-tetra-O-acetyl-β-D-glucopyranose

  • Molecular FormulaC31H42O16
  • Average mass670.656 Da
  • Monoisotopic mass670.247314 Da
  • ChemSpider ID8731780

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

6-O-[(1R,4aS,5R,7aS)-7-(Acetoxymethyl)-5-butoxy-4-(methoxycarbonyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]-1,2,3,4-tetra-O-acetyl-β-D-glucopyranose [ACD/IUPAC Name]
6-O-[(1R,4aS,5R,7aS)-7-(Acetoxymethyl)-5-butoxy-4-(methoxycarbonyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]-1,2,3,4-tetra-O-acetyl-β-D-glucopyranose [German] [ACD/IUPAC Name]
6-O-[(1R,4aS,5R,7aS)-7-(Acétoxyméthyl)-5-butoxy-4-(méthoxycarbonyl)-1,4a,5,7a-tétrahydrocyclopenta[c]pyran-1-yl]-1,2,3,4-tétra-O-acétyl-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 6-O-[(1R,4aS,5R,7aS)-7-[(acetyloxy)methyl]-5-butoxy-1,4a,5,7a-tetrahydro-4-(methoxycarbonyl)cyclopenta[c]pyran-1-yl]-, tetraacetate [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 688.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 282.2±31.5 °C
Index of Refraction: 1.526
Molar Refractivity: 156.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.82
ACD/KOC (pH 5.5): 1768.91
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.82
ACD/KOC (pH 7.4): 1768.91
Polar Surface Area: 195 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 511.0±5.0 cm3

Click to predict properties on the Chemicalize site


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