ChemSpider 2D Image | (1S)-1-(Adamantan-1-yl)-2-({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C32H44O8

(1S)-1-(Adamantan-1-yl)-2-({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC32H44O8
  • Average mass556.687 Da
  • Monoisotopic mass556.303589 Da
  • ChemSpider ID8682401

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

(1S)-1-(Adamantan-1-yl)-2-({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
(1S)-1-(Adamantan-1-yl)-2-({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)ethyl-(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 (1S)-1-(adamantan-1-yl)-2-({[(1S,4R)-4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)éthyle [French] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (1S)-1-tricyclo[3.3.1.13,7]dec-1-yl-2-[[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl]oxy]ethyl ester, (1 S,4R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 273.9±28.8 °C
Index of Refraction: 1.567
Molar Refractivity: 142.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 306.12
ACD/KOC (pH 5.5): 2094.14
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 306.12
ACD/KOC (pH 7.4): 2094.14
Polar Surface Area: 105 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 436.3±3.0 cm3

Click to predict properties on the Chemicalize site


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