ChemSpider 2D Image | Methyl (2S)-2-(benzyloxy)-3-{(1R,3R,3aR,4R,7aR)-4-isopropyl-7-methyl-3-[(1S)-1-(phenylsulfonyl)ethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl}-2-methylpropanoate | C32H42O6S

Methyl (2S)-2-(benzyloxy)-3-{(1R,3R,3aR,4R,7aR)-4-isopropyl-7-methyl-3-[(1S)-1-(phenylsulfonyl)ethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl}-2-methylpropanoate

  • Molecular FormulaC32H42O6S
  • Average mass554.737 Da
  • Monoisotopic mass554.270203 Da
  • ChemSpider ID17238513

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S)-2-(Benzyloxy)-3-{(1R,3R,3aR,4R,7aR)-4-isopropyl-7-méthyl-3-[(1S)-1-(phénylsulfonyl)éthyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl}-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
1-Isobenzofuranpropanoic acid, 1,3,3a,4,5,7a-hexahydro-α,7-dimethyl-4-(1-methylethyl)-α-(phenylmethoxy)-3-[(1S)-1-(phenylsulfonyl)ethyl]-, methyl ester, (αS,1R,3R,3aR,4R,7aR)- [ACD/Index Name]
Methyl (2S)-2-(benzyloxy)-3-{(1R,3R,3aR,4R,7aR)-4-isopropyl-7-methyl-3-[(1S)-1-(phenylsulfonyl)ethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl}-2-methylpropanoate [ACD/IUPAC Name]
Methyl-(2S)-2-(benzyloxy)-3-{(1R,3R,3aR,4R,7aR)-4-isopropyl-7-methyl-3-[(1S)-1-(phenylsulfonyl)ethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl}-2-methylpropanoat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 672.5±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.5±30.9 °C
Index of Refraction: 1.538
Molar Refractivity: 153.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 102575.48
ACD/KOC (pH 5.5): 134426.16
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 102575.48
ACD/KOC (pH 7.4): 134426.16
Polar Surface Area: 87 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 491.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement