ChemSpider 2D Image | 6-Methyl 1-(2-methyl-2-propanyl) (2R)-2-{7-[(3,5-dimethoxybenzyl)oxy]-1,1-dioxido-4,5-dihydro-1,2,5-benzothiadiazepin-2(3H)-yl}hexanedioate | C28H38N2O9S

6-Methyl 1-(2-methyl-2-propanyl) (2R)-2-{7-[(3,5-dimethoxybenzyl)oxy]-1,1-dioxido-4,5-dihydro-1,2,5-benzothiadiazepin-2(3H)-yl}hexanedioate

  • Molecular FormulaC28H38N2O9S
  • Average mass578.674 Da
  • Monoisotopic mass578.229797 Da
  • ChemSpider ID9214306

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-{7-[(3,5-Diméthoxybenzyl)oxy]-1,1-dioxydo-4,5-dihydro-1,2,5-benzothiadiazépin-2(3H)-yl}hexanedioate de 6-méthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
6-Methyl 1-(2-methyl-2-propanyl) (2R)-2-{7-[(3,5-dimethoxybenzyl)oxy]-1,1-dioxido-4,5-dihydro-1,2,5-benzothiadiazepin-2(3H)-yl}hexanedioate [ACD/IUPAC Name]
6-Methyl-1-(2-methyl-2-propanyl)-(2R)-2-{7-[(3,5-dimethoxybenzyl)oxy]-1,1-dioxido-4,5-dihydro-1,2,5-benzothiadiazepin-2(3H)-yl}hexandioat [German] [ACD/IUPAC Name]
Hexanedioic acid, 2-[7-[(3,5-dimethoxyphenyl)methoxy]-4,5-dihydro-1,1-dioxido-1,2,5-benzothiadiazepin-2(3H)-yl]-, 1-(1,1-dimethylethyl) 6-methyl ester, (2R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 703.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 379.2±35.7 °C
Index of Refraction: 1.544
Molar Refractivity: 148.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2060.19
ACD/KOC (pH 5.5): 8197.54
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2060.32
ACD/KOC (pH 7.4): 8198.07
Polar Surface Area: 138 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 471.6±3.0 cm3

Click to predict properties on the Chemicalize site


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