ChemSpider 2D Image | {(1S,3S,6S,8S,9S)-1-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-8-methoxy-6-methyl-7-oxatricyclo[4.3.0.0~3,9~]non-9-yl}methyl benzoate | C31H36O11

{(1S,3S,6S,8S,9S)-1-[(6-O-Benzoyl-β-D-glucopyranosyl)oxy]-8-methoxy-6-methyl-7-oxatricyclo[4.3.0.03,9]non-9-yl}methyl benzoate

  • Molecular FormulaC31H36O11
  • Average mass584.611 Da
  • Monoisotopic mass584.225769 Da
  • ChemSpider ID24657353
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

{(1S,3S,6S,8S,9S)-1-[(6-O-Benzoyl-β-D-glucopyranosyl)oxy]-8-methoxy-6-methyl-7-oxatricyclo[4.3.0.03,9]non-9-yl}methyl benzoate [ACD/IUPAC Name]
{(1S,3S,6S,8S,9S)-1-[(6-O-Benzoyl-β-D-glucopyranosyl)oxy]-8-methoxy-6-methyl-7-oxatricyclo[4.3.0.03,9]non-9-yl}methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de {(1S,3S,6S,8S,9S)-1-[(6-O-benzoyl-β-D-glucopyranosyl)oxy]-8-méthoxy-6-méthyl-7-oxatricyclo[4.3.0.03,9]non-9-yl}méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S,3S,6S,8S,9S)-9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-7-oxatricyclo[4.3.0.03,9]non-1-yl, 6-benzoate [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 706.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 226.2±26.4 °C
Index of Refraction: 1.632
Molar Refractivity: 146.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1515.93
ACD/KOC (pH 5.5): 6581.55
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1515.92
ACD/KOC (pH 7.4): 6581.49
Polar Surface Area: 150 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 410.5±5.0 cm3

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