ChemSpider 2D Image | Methyl 3-{[(3aS,4R,8R,8aS)-7-benzyl-2,2-dimethyl-6,6-dioxido-4,8-bis(phenoxymethyl)tetrahydro[1,3]dioxolo[4,5-d][1,2,7]thiadiazepin-5(4H)-yl]methyl}benzoate | C37H40N2O8S

Methyl 3-{[(3aS,4R,8R,8aS)-7-benzyl-2,2-dimethyl-6,6-dioxido-4,8-bis(phenoxymethyl)tetrahydro[1,3]dioxolo[4,5-d][1,2,7]thiadiazepin-5(4H)-yl]methyl}benzoate

  • Molecular FormulaC37H40N2O8S
  • Average mass672.787 Da
  • Monoisotopic mass672.250549 Da
  • ChemSpider ID8827436

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-{[(3aS,4R,8R,8aS)-7-Benzyl-2,2-diméthyl-6,6-dioxydo-4,8-bis(phénoxyméthyl)tétrahydro[1,3]dioxolo[4,5-d][1,2,7]thiadiazépin-5(4H)-yl]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(3aS,4R,8R,8aS)-tetrahydro-2,2-dimethyl-6,6-dioxido-4,8-bis(phenoxymethyl)-7-(phenylmethyl)-1,3-dioxolo[4,5-d][1,2,7]thiadiazepin-5(4H)-yl]methyl]-, methyl ester [ACD/Index Name]
Methyl 3-{[(3aS,4R,8R,8aS)-7-benzyl-2,2-dimethyl-6,6-dioxido-4,8-bis(phenoxymethyl)tetrahydro[1,3]dioxolo[4,5-d][1,2,7]thiadiazepin-5(4H)-yl]methyl}benzoate [ACD/IUPAC Name]
Methyl-3-{[(3aS,4R,8R,8aS)-7-benzyl-2,2-dimethyl-6,6-dioxido-4,8-bis(phenoxymethyl)tetrahydro[1,3]dioxolo[4,5-d][1,2,7]thiadiazepin-5(4H)-yl]methyl}benzoat [German] [ACD/IUPAC 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: 793.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 433.8±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 182.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15772.63
ACD/KOC (pH 5.5): 35192.27
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15772.63
ACD/KOC (pH 7.4): 35192.27
Polar Surface Area: 112 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 541.0±3.0 cm3

Click to predict properties on the Chemicalize site


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