ChemSpider 2D Image | (2S)-2-[(4R,5S)-5-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-8-(2-methoxyphenyl)-4-methyl-1,1-dioxido-4,5-dihydro-6,1,2-benzoxathiazocin-2(3H)-yl]-1-propanol | C30H36N2O7S

(2S)-2-[(4R,5S)-5-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-8-(2-methoxyphenyl)-4-methyl-1,1-dioxido-4,5-dihydro-6,1,2-benzoxathiazocin-2(3H)-yl]-1-propanol

  • Molecular FormulaC30H36N2O7S
  • Average mass568.681 Da
  • Monoisotopic mass568.224304 Da
  • ChemSpider ID29401580

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]-1-propanol
(2S)-2-[(4R,5S)-5-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-8-(2-methoxyphenyl)-4-methyl-1,1-dioxido-4,5-dihydro-6,1,2-benzoxathiazocin-2(3H)-yl]-1-propanol [German] [ACD/IUPAC Name]
(2S)-2-[(4R,5S)-5-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-8-(2-methoxyphenyl)-4-methyl-1,1-dioxido-4,5-dihydro-6,1,2-benzoxathiazocin-2(3H)-yl]-1-propanol [ACD/IUPAC Name]
(2S)-2-[(4R,5S)-5-{[(1,3-Benzodioxol-5-ylméthyl)(méthyl)amino]méthyl}-8-(2-méthoxyphényl)-4-méthyl-1,1-dioxydo-4,5-dihydro-6,1,2-benzoxathiazocin-2(3H)-yl]-1-propanol [French] [ACD/IUPAC Name]
6,1,2-Benzoxathiazocine-2(3H)-ethanol, 5-[[(1,3-benzodioxol-5-ylmethyl)methylamino]methyl]-4,5-dihydro-8-(2-methoxyphenyl)-β,4-dimethyl-, 1,1-dioxide, (βS,4R,5S)- [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: 684.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 368.0±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 152.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 12.95
ACD/KOC (pH 5.5): 63.73
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 489.29
ACD/KOC (pH 7.4): 2407.88
Polar Surface Area: 106 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 452.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement