ChemSpider 2D Image | 2-[(4aS,4bR,5S,6aS,6bS,9aR,10aR,10bR)-4b,10b-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoet hyl 3,3-dimethylbutanoate | C30H40F2O7

2-[(4aS,4bR,5S,6aS,6bS,9aR,10aR,10bR)-4b,10b-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoet hyl 3,3-dimethylbutanoate

  • Molecular FormulaC30H40F2O7
  • Average mass550.631 Da
  • Monoisotopic mass550.274231 Da
  • ChemSpider ID58785503

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

2-[(4aS,4bR,5S,6aS,6bS,9aR,10aR,10bR)-4b,10b-Difluor-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoeth yl-3,3-dimethylbutanoat [German] [ACD/IUPAC Name]
2-[(4aS,4bR,5S,6aS,6bS,9aR,10aR,10bR)-4b,10b-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoet hyl 3,3-dimethylbutanoate [ACD/IUPAC Name]
3,3-Diméthylbutanoate de 2-[(4aS,4bR,5S,6aS,6bS,9aR,10aR,10bR)-4b,10b-difluoro-5-hydroxy-4a,6a,8,8-tétraméthyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodécahydro-6bH-naphto[2',1':4,5]indéno[1,2-d][1 ,3]dioxol-6b-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
Butanoic acid, 3,3-dimethyl-, 2-[(4aS,4bR,5S,6aS,6bS,9aR,10aR,10bR)-4b,10b-difluoro-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-6bH-naphth[2',1':4,5]indeno[1,2 -d][1,3]dioxol-6b-yl]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.2±6.0 kJ/mol
Flash Point: 328.1±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3118.20
ACD/KOC (pH 5.5): 11028.87
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3118.16
ACD/KOC (pH 7.4): 11028.74
Polar Surface Area: 99 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 431.9±5.0 cm3

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