ChemSpider 2D Image | (3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one | C14H16O9

(3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

  • Molecular FormulaC14H16O9
  • Average mass328.271 Da
  • Monoisotopic mass328.079437 Da
  • ChemSpider ID57641848

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-on [German] [ACD/IUPAC Name]
(3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one [ACD/IUPAC Name]
(3S,4S,4aR,10bS)-3,4,8,10-Tétrahydroxy-2-(hydroxyméthyl)-9-méthoxy-3,4,4a,10b-tétrahydropyrano[3,2-c]isochromén-6(2H)-one [French] [ACD/IUPAC Name]
Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (3S,4S,4aR,10bS)- [ACD/Index Name]
477-90-7 [RN]
Bergenin [JAN] [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 658.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 250.7±25.0 °C
Index of Refraction: 1.655
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.58
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.06
Polar Surface Area: 146 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 80.1±3.0 dyne/cm
Molar Volume: 200.2±3.0 cm3

Click to predict properties on the Chemicalize site


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