ChemSpider 2D Image | (1S,3R,4aS,7S,8S)-8-{2-[(2R,4R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-4a-hydroxy-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl 2,2-dimethylbutanoat e | C31H54O6Si

(1S,3R,4aS,7S,8S)-8-{2-[(2R,4R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-4a-hydroxy-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl 2,2-dimethylbutanoat e

  • Molecular FormulaC31H54O6Si
  • Average mass550.842 Da
  • Monoisotopic mass550.368958 Da
  • ChemSpider ID57426464

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,3R,4aS,7S,8S)-8-{2-[(2R,4R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-4a-hydroxy-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl 2,2-dimethylbutanoat e [ACD/IUPAC Name]
(1S,3R,4aS,7S,8S)-8-{2-[(2R,4R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-4a-hydroxy-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
2,2-Diméthylbutanoate de (1S,3R,4aS,7S,8S)-8-{2-[(2R,4R)-4-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-4a-hydroxy-3,7-diméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalé nyle [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-dimethyl-, (1S,3R,4aS,7S,8S)-8-[2-[(2R,4R)-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydro-4a-hydroxy-3,7-dimethyl-1-napht halenyl ester [ACD/Index Name]
125142-16-7 [RN]
2,2-Dimethyl-butanoic acid [1S-[1a,3a,4a-a,7b,8b(2S*,4S*),8a-b]]-8-[2-[4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydro-4a-hydroxy-3,7-dimethyl-1-naphthalenyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.4±6.0 kJ/mol
Flash Point: 312.0±30.1 °C
Index of Refraction: 1.506
Molar Refractivity: 155.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32429.02
ACD/KOC (pH 5.5): 58953.65
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32429.02
ACD/KOC (pH 7.4): 58953.65
Polar Surface Area: 82 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 522.1±5.0 cm3

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