ChemSpider 2D Image | (3'R,4R,4'S,8s)-6-[(3-Fluoro-4-pyridinyl)methyl]-2,3,4,5,6,7-hexahydrospiro[10,1,2,6-benzoxathiadiazacyclododecine-8,1'-cyclopentane]-3',4,4'-triol 1,1-dioxide | C22H28FN3O6S

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

  • Molecular FormulaC22H28FN3O6S
  • Average mass481.538 Da
  • Monoisotopic mass481.168274 Da
  • ChemSpider ID65261635

  • 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-[(3-fluoro-4-pyridinyl)méthyl]-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-[(3-Fluor-4-pyridinyl)methyl]-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]
(3'R,4R,4'S,8s)-6-[(3-Fluoro-4-pyridinyl)methyl]-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]
Spiro[10,1,2,6-benzoxathiadiazacyclododecine-8(9H),1'-cyclopentane]-3',4,4'-triol, 6-[(3-fluoro-4-pyridinyl)methyl]-2,3,4,5,6,7-hexahydro-, 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: 1.5±0.1 g/cm3
Boiling Point: 676.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 363.1±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.20
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.10
Polar Surface Area: 141 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 77.5±5.0 dyne/cm
Molar Volume: 322.3±5.0 cm3

Click to predict properties on the Chemicalize site


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