ChemSpider 2D Image | (5aS,9S,9aS)-6,6,9a-Trimethyl-3-oxo-3,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-9-yl N-acetyl-L-valinate | C22H31NO5

(5aS,9S,9aS)-6,6,9a-Trimethyl-3-oxo-3,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-9-yl N-acetyl-L-valinate

  • Molecular FormulaC22H31NO5
  • Average mass389.485 Da
  • Monoisotopic mass389.220215 Da
  • ChemSpider ID78436635

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5aS,9S,9aS)-6,6,9a-Trimethyl-3-oxo-3,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-9-yl N-acetyl-L-valinate [ACD/IUPAC Name]
(5aS,9S,9aS)-6,6,9a-Trimethyl-3-oxo-3,5,5a,6,7,8,9,9a-octahydronaphtho[1,2-c]furan-9-yl-N-acetyl-L-valinat [German] [ACD/IUPAC Name]
L-Valine, N-acetyl-, (5aS,9S,9aS)-3,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-3-oxonaphtho[1,2-c]furan-9-yl ester [ACD/Index Name]
N-Acétyl-L-valinate de (5aS,9S,9aS)-6,6,9a-triméthyl-3-oxo-3,5,5a,6,7,8,9,9a-octahydronaphto[1,2-c]furan-9-yle [French] [ACD/IUPAC Name]
Purpuride C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.6±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 104.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.26
ACD/KOC (pH 5.5): 2882.08
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.26
ACD/KOC (pH 7.4): 2882.08
Polar Surface Area: 82 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 333.6±5.0 cm3

Click to predict properties on the Chemicalize site


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