ChemSpider 2D Image | (1R,3aR,7aR)-7a-(Methoxycarbonyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C23H32O6

(1R,3aR,7aR)-7a-(Methoxycarbonyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC23H32O6
  • Average mass404.497 Da
  • Monoisotopic mass404.219879 Da
  • ChemSpider ID30660098

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3aR,7aR)-7a-(Methoxycarbonyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
(1R,3aR,7aR)-7a-(Methoxycarbonyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl-(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]
(1S,4R)-4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de (1R,3aR,7aR)-7a-(méthoxycarbonyl)-5,6-diméthyl-2,3,3a,4,7,7a-hexahydro-1H-indén-1-yle [French] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (1R,3aR,7aR)-2,3,3a,4,7,7a-hexahydro-7a-(methoxycarbonyl)-5,6-dimethyl-1H-inden-1-yl ester, (1S,4R)- [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: 490.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 210.7±28.8 °C
Index of Refraction: 1.540
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 385.81
ACD/KOC (pH 5.5): 2471.33
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 385.81
ACD/KOC (pH 7.4): 2471.33
Polar Surface Area: 79 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 335.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement