ChemSpider 2D Image | (3'R,4R,4'S,8s)-6-(4-Methoxybenzyl)-12-phenyl-2,3,4,5,6,7-hexahydrospiro[10,1,2,6-benzoxathiadiazacyclododecine-8,1'-cyclopentane]-3',4,4'-triol 1,1-dioxide | C30H36N2O7S

(3'R,4R,4'S,8s)-6-(4-Methoxybenzyl)-12-phenyl-2,3,4,5,6,7-hexahydrospiro[10,1,2,6-benzoxathiadiazacyclododecine-8,1'-cyclopentane]-3',4,4'-triol 1,1-dioxide

  • Molecular FormulaC30H36N2O7S
  • Average mass568.681 Da
  • Monoisotopic mass568.224304 Da
  • ChemSpider ID68151861

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3'R,4R,4'S,8s) 1,1-Dioxyde de 6-(4-méthoxybenzyl)-12-phényl-2,3,4,5,6,7-hexahydrospiro[10,1,2,6-benzoxathiadiazacyclododecine-8,1'-cyclopentane]-3',4,4'-triol [French] [ACD/IUPAC Name]
(3'R,4R,4'S,8s)-6-(4-Methoxybenzyl)-12-phenyl-2,3,4,5,6,7-hexahydrospiro[10,1,2,6-benzoxathiadiazacyclododecine-8,1'-cyclopentane]-3',4,4'-triol 1,1-dioxide [ACD/IUPAC Name]
(3'R,4R,4'S,8s)-6-(4-Methoxybenzyl)-12-phenyl-2,3,4,5,6,7-hexahydrospiro[10,1,2,6-benzoxathiadiazacyclododecine-8,1'-cyclopentane]-3',4,4'-triol-1,1-dioxid [German] [ACD/IUPAC Name]
Spiro[10,1,2,6-benzoxathiadiazacyclododecine-8(9H),1'-cyclopentane]-3',4,4'-triol, 2,3,4,5,6,7-hexahydro-6-[(4-methoxyphenyl)methyl]-12-phenyl-, 1,1-dioxide, (3'R,4R,4'S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 760.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 414.0±35.7 °C
Index of Refraction: 1.675
Molar Refractivity: 152.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 14.81
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 29.25
ACD/KOC (pH 7.4): 352.51
Polar Surface Area: 137 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 404.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement