ChemSpider 2D Image | (3aR,4S,5R,6R,7S,7aS)-4,5,6,7-Tetrahydroxy-1,3-dinonyloctahydro-2H-benzimidazol-2-one | C25H48N2O5

(3aR,4S,5R,6R,7S,7aS)-4,5,6,7-Tetrahydroxy-1,3-dinonyloctahydro-2H-benzimidazol-2-one

  • Molecular FormulaC25H48N2O5
  • Average mass456.659 Da
  • Monoisotopic mass456.356323 Da
  • ChemSpider ID28502292

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aR,4S,5R,6R,7S,7aS)-4,5,6,7-Tetrahydroxy-1,3-dinonyloctahydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
(3aR,4S,5R,6R,7S,7aS)-4,5,6,7-Tetrahydroxy-1,3-dinonyloctahydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
(3aR,4S,5R,6R,7S,7aS)-4,5,6,7-Tétrahydroxy-1,3-dinonyloctahydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, octahydro-4,5,6,7-tetrahydroxy-1,3-dinonyl-, (3aR,4S,5R,6R,7S,7aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 306.5±30.1 °C
Index of Refraction: 1.529
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 7.68
ACD/BCF (pH 5.5): 407185.88
ACD/KOC (pH 5.5): 360630.25
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 407185.44
ACD/KOC (pH 7.4): 360629.84
Polar Surface Area: 104 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 413.5±3.0 cm3

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