ChemSpider 2D Image | (2R,3S,4S,4aR,10bS)-3,4-Dihydroxy-2-(hydroxymethyl)-9-methoxy-8,10-bis(pentyloxy)-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one | C24H36O9

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

  • Molecular FormulaC24H36O9
  • Average mass468.537 Da
  • Monoisotopic mass468.235931 Da
  • ChemSpider ID28500691

  • 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-Dihydroxy-2-(hydroxymethyl)-9-methoxy-8,10-bis(pentyloxy)-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-on [German] [ACD/IUPAC Name]
(2R,3S,4S,4aR,10bS)-3,4-Dihydroxy-2-(hydroxymethyl)-9-methoxy-8,10-bis(pentyloxy)-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one [ACD/IUPAC Name]
(2R,3S,4S,4aR,10bS)-3,4-Dihydroxy-2-(hydroxyméthyl)-9-méthoxy-8,10-bis(pentyloxy)-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-dihydroxy-2-(hydroxymethyl)-9-methoxy-8,10-bis(pentyloxy)-, (2R,3S,4S,4aR,10bS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 603.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 198.2±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1145.43
ACD/KOC (pH 5.5): 5385.29
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1145.42
ACD/KOC (pH 7.4): 5385.25
Polar Surface Area: 124 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 383.4±3.0 cm3

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