ChemSpider 2D Image | (5aS,9S,9aS)-6,6,9a-Trimethyl-3-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydronaphtho[1,2-c]furan-9-yl N-acetyl-D-valinate | C22H33NO5

(5aS,9S,9aS)-6,6,9a-Trimethyl-3-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydronaphtho[1,2-c]furan-9-yl N-acetyl-D-valinate

  • Molecular FormulaC22H33NO5
  • Average mass391.501 Da
  • Monoisotopic mass391.235870 Da
  • ChemSpider ID22842394

  • 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-1,3,4,5,5a,6,7,8,9,9a-decahydronaphtho[1,2-c]furan-9-yl N-acetyl-D-valinate [ACD/IUPAC Name]
(5aS,9S,9aS)-6,6,9a-Trimethyl-3-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydronaphtho[1,2-c]furan-9-yl-N-acetyl-D-valinat [German] [ACD/IUPAC Name]
D-Valine, N-acetyl-, (5aS,9S,9aS)-1,3,4,5,5a,6,7,8,9,9a-decahydro-6,6,9a-trimethyl-3-oxonaphtho[1,2-c]furan-9-yl ester [ACD/Index Name]
N-Acétyl-D-valinate de (5aS,9S,9aS)-6,6,9a-triméthyl-3-oxo-1,3,4,5,5a,6,7,8,9,9a-décahydronaphto[1,2-c]furan-9-yle [French] [ACD/IUPAC Name]
[(5aS,9S,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2R)-2-acetamido-3-methylbutanoate
41411-07-8 [RN]
BRD-K59699535-001-01-6
NCGC00180281-02C22H33NO5D-Valine, N-acetyl-, (5aS,9S,9aS)-1,3,4,5,5a,6,7,8,9,9a-decahydro-6,6,9a-trimethyl-3-oxonaphtho[1,2-c]furan-9-yl ester
Purpuride

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

Density: 1.2±0.1 g/cm3
Boiling Point: 561.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.527
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: 3.06
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 300.03
ACD/KOC (pH 5.5): 2064.23
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 300.03
ACD/KOC (pH 7.4): 2064.23
Polar Surface Area: 82 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 340.3±5.0 cm3

Click to predict properties on the Chemicalize site


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