ChemSpider 2D Image | (4aS,5R,8aS)-5-{2-[(1S,2S,4aS,8aR)-2-Hydroxy-2,5,5,8a-tetramethyl-6-oxodecahydro-1-naphthalenyl]ethyl}-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphthalenone | C30H48O3

(4aS,5R,8aS)-5-{2-[(1S,2S,4aS,8aR)-2-Hydroxy-2,5,5,8a-tetramethyl-6-oxodecahydro-1-naphthalenyl]ethyl}-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphthalenone

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID24745234

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aS,5R,8aS)-5-{2-[(1S,2S,4aS,8aR)-2-Hydroxy-2,5,5,8a-tétraméthyl-6-oxodécahydro-1-naphtalényl]éthyl}-1,1,4a,6-tétraméthyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
(4aS,5R,8aS)-5-{2-[(1S,2S,4aS,8aR)-2-Hydroxy-2,5,5,8a-tetramethyl-6-oxodecahydro-1-naphthalenyl]ethyl}-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphthalenone [ACD/IUPAC Name]
(4aS,5R,8aS)-5-{2-[(1S,2S,4aS,8aR)-2-Hydroxy-2,5,5,8a-tetramethyl-6-oxodecahydro-1-naphthalinyl]ethyl}-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
2(1H)-Naphthalenone, octahydro-6-hydroxy-1,1,4a,6-tetramethyl-5-[2-[(1R,4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-6-oxo-1-naphthalenyl]ethyl]-, (4aR,5S,6S,8aS)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 297.4±26.6 °C
Index of Refraction: 1.500
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43947.71
ACD/KOC (pH 5.5): 73281.85
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43947.71
ACD/KOC (pH 7.4): 73281.85
Polar Surface Area: 54 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 456.5±3.0 cm3

Click to predict properties on the Chemicalize site


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