ChemSpider 2D Image | 5-Methyl 1-(2-methyl-2-propanyl) (2R)-2-{7-[(3,5-diethoxybenzyl)oxy]-1,1-dioxido-4,5-dihydro-1,2,5-benzothiadiazepin-2(3H)-yl}pentanedioate | C29H40N2O9S

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

  • Molecular FormulaC29H40N2O9S
  • Average mass592.701 Da
  • Monoisotopic mass592.245422 Da
  • ChemSpider ID9988635

  • 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-Diéthoxybenzyl)oxy]-1,1-dioxydo-4,5-dihydro-1,2,5-benzothiadiazépin-2(3H)-yl}pentanedioate de 5-méthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
5-Methyl 1-(2-methyl-2-propanyl) (2R)-2-{7-[(3,5-diethoxybenzyl)oxy]-1,1-dioxido-4,5-dihydro-1,2,5-benzothiadiazepin-2(3H)-yl}pentanedioate [ACD/IUPAC Name]
5-Methyl-1-(2-methyl-2-propanyl)-(2R)-2-{7-[(3,5-diethoxybenzyl)oxy]-1,1-dioxido-4,5-dihydro-1,2,5-benzothiadiazepin-2(3H)-yl}pentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 2-[7-[(3,5-diethoxyphenyl)methoxy]-4,5-dihydro-1,1-dioxido-1,2,5-benzothiadiazepin-2(3H)-yl]-, 1-(1,1-dimethylethyl) 5-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: 714.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 385.7±35.7 °C
Index of Refraction: 1.541
Molar Refractivity: 153.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5805.71
ACD/KOC (pH 5.5): 17208.88
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5806.04
ACD/KOC (pH 7.4): 17209.86
Polar Surface Area: 138 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 488.1±3.0 cm3

Click to predict properties on the Chemicalize site


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