ChemSpider 2D Image | (3aR,5R,6S,7R,7aR)-1-[(2E)-2-Butenoyl]-5-{[(2,2-dimethylpropanoyl)oxy]methyl}-2-oxohexahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diyl bis(2,2-dimethylpropanoate) | C26H39NO10

(3aR,5R,6S,7R,7aR)-1-[(2E)-2-Butenoyl]-5-{[(2,2-dimethylpropanoyl)oxy]methyl}-2-oxohexahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diyl bis(2,2-dimethylpropanoate)

  • Molecular FormulaC26H39NO10
  • Average mass525.589 Da
  • Monoisotopic mass525.257385 Da
  • ChemSpider ID8849008

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,5R,6S,7R,7aR)-1-[(2E)-2-Butenoyl]-5-{[(2,2-dimethylpropanoyl)oxy]methyl}-2-oxohexahydro-3aH-pyrano[3,2-d][1,3]oxazol-6,7-diyl-bis(2,2-dimethylpropanoat) [German] [ACD/IUPAC Name]
(3aR,5R,6S,7R,7aR)-1-[(2E)-2-Butenoyl]-5-{[(2,2-dimethylpropanoyl)oxy]methyl}-2-oxohexahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diyl bis(2,2-dimethylpropanoate) [ACD/IUPAC Name]
Bis(2,2-diméthylpropanoate) de (3aR,5R,6S,7R,7aR)-1-[(2E)-2-butenoyl]-5-{[(2,2-diméthylpropanoyl)oxy]méthyl}-2-oxohexahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, (3aR,5R,6S,7R,7aR)-5-[(2,2-dimethyl-1-oxopropoxy)methyl]hexahydro-2-oxo-1-[(2E)-1-oxo-2-buten-1-yl]-5H-pyrano[3,2-d]oxazole-6,7-diyl ester [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: 563.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.5±32.9 °C
Index of Refraction: 1.515
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1432.99
ACD/KOC (pH 5.5): 6321.76
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1432.99
ACD/KOC (pH 7.4): 6321.76
Polar Surface Area: 135 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 435.2±5.0 cm3

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