ChemSpider 2D Image | Diethyl 2,2'-{[(2R,3S,4S,4aR,10bS)-3,4-dihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromene-8,10-diyl]bis(oxy)}diacetate | C22H28O13

Diethyl 2,2'-{[(2R,3S,4S,4aR,10bS)-3,4-dihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromene-8,10-diyl]bis(oxy)}diacetate

  • Molecular FormulaC22H28O13
  • Average mass500.450 Da
  • Monoisotopic mass500.152985 Da
  • ChemSpider ID28532340
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2,2'-{[(2R,3S,4S,4aR,10bS)-3,4-Dihydroxy-2-(hydroxyméthyl)-9-méthoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromène-8,10-diyl]bis(oxy)}diacétate de diéthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[[(2R,3S,4S,4aR,10bS)-2,3,4,4a,6,10b-hexahydro-3,4-dihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxopyrano[3,2-c][2]benzopyran-8,10-diyl]bis(oxy)]bis-, diethyl ester [ACD/Index Name]
Diethyl 2,2'-{[(2R,3S,4S,4aR,10bS)-3,4-dihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromene-8,10-diyl]bis(oxy)}diacetate [ACD/IUPAC Name]
Diethyl-2,2'-{[(2R,3S,4S,4aR,10bS)-3,4-dihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-8,10-diyl]bis(oxy)}diacetat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 648.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 218.2±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 114.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.69
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.69
Polar Surface Area: 177 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 357.4±3.0 cm3

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