ChemSpider 2D Image | (3aR,5R,5aS,8aS,8bR)-2,2-Dimethyl-5-{[4-(octyloxy)butoxy]methyl}tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran | C22H40O7

(3aR,5R,5aS,8aS,8bR)-2,2-Dimethyl-5-{[4-(octyloxy)butoxy]methyl}tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran

  • Molecular FormulaC22H40O7
  • Average mass416.549 Da
  • Monoisotopic mass416.277405 Da
  • ChemSpider ID29417378
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3aR,5R,5aS,8aS,8bR)-2,2-Dimethyl-5-{[4-(octyloxy)butoxy]methyl}tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran [ACD/IUPAC Name]
(3aR,5R,5aS,8aS,8bR)-2,2-Dimethyl-5-{[4-(octyloxy)butoxy]methyl}tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran [German] [ACD/IUPAC Name]
(3aR,5R,5aS,8aS,8bR)-2,2-Diméthyl-5-{[4-(octyloxy)butoxy]méthyl}tétrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyrane [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 490.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 189.4±28.6 °C
Index of Refraction: 1.459
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29620.50
ACD/KOC (pH 5.5): 55252.33
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29620.50
ACD/KOC (pH 7.4): 55252.33
Polar Surface Area: 65 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 400.4±3.0 cm3

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