ChemSpider 2D Image | (3'R,4R,4'S,8s)-6-(Cyclopentylmethyl)-12-(2-fluorophenyl)-2,3,4,5,6,7-hexahydrospiro[10,1,2,6-benzoxathiadiazacyclododecine-8,1'-cyclopentane]-3',4,4'-triol 1,1-dioxide | C28H37FN2O6S

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

  • Molecular FormulaC28H37FN2O6S
  • Average mass548.667 Da
  • Monoisotopic mass548.235657 Da
  • ChemSpider ID65261669

  • 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-(cyclopentylméthyl)-12-(2-fluorophényl)-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-(Cyclopentylmethyl)-12-(2-fluorophenyl)-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-(Cyclopentylmethyl)-12-(2-fluorphenyl)-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, 6-(cyclopentylmethyl)-12-(2-fluorophenyl)-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: 1.4±0.1 g/cm3
Boiling Point: 720.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.4±35.7 °C
Index of Refraction: 1.647
Molar Refractivity: 142.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.15
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 31.08
ACD/KOC (pH 7.4): 294.90
Polar Surface Area: 128 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 391.2±5.0 cm3

Click to predict properties on the Chemicalize site


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