ChemSpider 2D Image | Dimethyl (3aR,4R,7S,8S,8aS,8bS)-4-(iodomethyl)-2,2-dimethylhexahydro-4H-[1,3]dioxolo[3,4]pyrrolo[1,2-b]pyrazole-7,8-dicarboxylate | C14H21IN2O6

Dimethyl (3aR,4R,7S,8S,8aS,8bS)-4-(iodomethyl)-2,2-dimethylhexahydro-4H-[1,3]dioxolo[3,4]pyrrolo[1,2-b]pyrazole-7,8-dicarboxylate

  • Molecular FormulaC14H21IN2O6
  • Average mass440.231 Da
  • Monoisotopic mass440.044434 Da
  • ChemSpider ID30653895

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aR,4R,7S,8S,8aS,8bS)-4-(Iodométhyl)-2,2-diméthylhexahydro-4H-[1,3]dioxolo[3,4]pyrrolo[1,2-b]pyrazole-7,8-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
4H-1,3-Dioxolo[3,4]pyrrolo[1,2-b]pyrazole-7,8-dicarboxylic acid, hexahydro-4-(iodomethyl)-2,2-dimethyl-, dimethyl ester, (3aR,4R,7S,8S,8aS,8bS)- [ACD/Index Name]
Dimethyl (3aR,4R,7S,8S,8aS,8bS)-4-(iodomethyl)-2,2-dimethylhexahydro-4H-[1,3]dioxolo[3,4]pyrrolo[1,2-b]pyrazole-7,8-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(3aR,4R,7S,8S,8aS,8bS)-4-(iodmethyl)-2,2-dimethylhexahydro-4H-[1,3]dioxolo[3,4]pyrrolo[1,2-b]pyrazol-7,8-dicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 473.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.4±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.75
ACD/KOC (pH 5.5): 176.28
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.00
ACD/KOC (pH 7.4): 180.93
Polar Surface Area: 86 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 260.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement