ChemSpider 2D Image | (1S,4aS,7aS)-7-[(Butyryloxy)methyl]-1-[(2,3,4,6-tetra-O-butyryl-beta-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid | C36H52O15

(1S,4aS,7aS)-7-[(Butyryloxy)methyl]-1-[(2,3,4,6-tetra-O-butyryl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

  • Molecular FormulaC36H52O15
  • Average mass724.789 Da
  • Monoisotopic mass724.330627 Da
  • ChemSpider ID129243327

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4aS,7aS)-7-[(Butyryloxy)methyl]-1-[(2,3,4,6-tetra-O-butyryl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,4aS,7aS)-7-[(Butyryloxy)methyl]-1-[(2,3,4,6-tetra-O-butyryl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
Acide (1S,4aS,7aS)-7-[(butyryloxy)méthyl]-1-[(2,3,4,6-tétra-O-butyryl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-7-[(1-oxobutoxy)methyl]-1-[[2,3,4,6-tetrakis-O-(1-oxobutyl)-β-D-glucopyranosyl]oxy]-, (1S,4aS,7aS)- [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: 744.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 118.2±6.0 kJ/mol
Flash Point: 218.9±26.4 °C
Index of Refraction: 1.530
Molar Refractivity: 178.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 8.27
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 4941.37
ACD/KOC (pH 5.5): 7543.10
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 78.22
ACD/KOC (pH 7.4): 119.41
Polar Surface Area: 196 Å2
Polarizability: 70.6±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 575.8±5.0 cm3

Click to predict properties on the Chemicalize site


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