ChemSpider 2D Image | [(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trimethoxybenzoate | C24H26O13

[(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC24H26O13
  • Average mass522.455 Da
  • Monoisotopic mass522.137329 Da
  • ChemSpider ID26632586

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
[(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de [(2R,3S,4S,4aR,10bS)-3,4,8,10-tétrahydroxy-9-méthoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromén-2-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, [(2R,3S,4S,4aR,10bS)-2,3,4,4a,6,10b-hexahydro-3,4,8,10-tetrahydroxy-9-methoxy-6-oxopyrano[3,2-c][2]benzopyran-2-yl]methyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 763.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 259.2±26.4 °C
Index of Refraction: 1.607
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.89
ACD/KOC (pH 5.5): 240.40
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 12.79
ACD/KOC (pH 7.4): 206.49
Polar Surface Area: 180 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 357.0±3.0 cm3

Click to predict properties on the Chemicalize site


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