ChemSpider 2D Image | [(2S,3R,4R,4aS,10bR)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate | C23H24O13

[(2S,3R,4R,4aS,10bR)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

  • Molecular FormulaC23H24O13
  • Average mass508.429 Da
  • Monoisotopic mass508.121704 Da
  • ChemSpider ID169489
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[(2S,3R,4R,4aS,10bR)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate [ACD/IUPAC Name]
[(2S,3R,4R,4aS,10bR)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl-4-hydroxy-3,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-diméthoxybenzoate de [(2S,3R,4R,4aS,10bR)-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, 4-hydroxy-3,5-dimethoxy-, [(2S,3R,4R,4aS,10bR)-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]
11-O-Syringylbergenin
126485-47-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 789.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.5±3.0 kJ/mol
Flash Point: 271.4±26.4 °C
Index of Refraction: 1.634
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.66
ACD/KOC (pH 5.5): 149.28
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 109.24
Polar Surface Area: 191 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 331.4±3.0 cm3

Click to predict properties on the Chemicalize site






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