ChemSpider 2D Image | (2R,3Z,5R)-4-Chloro-1-[(1S,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.0~1,5~]dec-4-yl]-5-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-5-phenyl-3-penten-1-one | C28H42ClNO4SSi

(2R,3Z,5R)-4-Chloro-1-[(1S,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-5-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-5-phenyl-3-penten-1-one

  • Molecular FormulaC28H42ClNO4SSi
  • Average mass552.241 Da
  • Monoisotopic mass551.229248 Da
  • ChemSpider ID30652022

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3Z,5R)-4-Chlor-1-[(1S,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-5-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-5-phenyl-3-penten-1-on [German] [ACD/IUPAC Name]
(2R,3Z,5R)-4-Chloro-1-[(1S,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-5-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-5-phenyl-3-penten-1-one [ACD/IUPAC Name]
(2R,3Z,5R)-4-Chloro-1-[(1S,7R)-10,10-diméthyl-3,3-dioxydo-3-thia-4-azatricyclo[5.2.1.01,5]déc-4-yl]-5-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-méthyl-5-phényl-3-pentén-1-one [French] [ACD/IUPAC Name]
3-Penten-1-one, 4-chloro-5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methyl-5-phenyl-1-[(3aS,6R)-tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]-, (2R,3Z,5R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.3±34.3 °C
Index of Refraction: 1.561
Molar Refractivity: 150.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21814.09
ACD/KOC (pH 5.5): 44386.82
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21814.09
ACD/KOC (pH 7.4): 44386.82
Polar Surface Area: 72 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 464.1±5.0 cm3

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