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Search term: KLTJCNFUSRAKLL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 8-{(2S)-2-Acetoxy-3-methyl-3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]butyl}-2-oxo-2H-chromen-7-yl acetate | C32H38O16

8-{(2S)-2-Acetoxy-3-methyl-3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]butyl}-2-oxo-2H-chromen-7-yl acetate

  • Molecular FormulaC32H38O16
  • Average mass678.635 Da
  • Monoisotopic mass678.216003 Da
  • ChemSpider ID9709633
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

2H-1-Benzopyran-2-one, 7-(acetyloxy)-8-[(2S)-2-(acetyloxy)-3-methyl-3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]butyl]- [ACD/Index Name]
8-{(2S)-2-Acetoxy-3-methyl-3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]butyl}-2-oxo-2H-chromen-7-yl acetate [ACD/IUPAC Name]
8-{(2S)-2-Acetoxy-3-methyl-3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]butyl}-2-oxo-2H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 8-{(2S)-2-acétoxy-3-méthyl-3-[(2,3,4,6-tétra-O-acétyl-β-D-glucopyranosyl)oxy]butyl}-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 725.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 297.3±32.9 °C
Index of Refraction: 1.547
Molar Refractivity: 159.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 163.93
ACD/KOC (pH 5.5): 1339.26
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 163.93
ACD/KOC (pH 7.4): 1339.26
Polar Surface Area: 203 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 502.6±5.0 cm3

Click to predict properties on the Chemicalize site






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