ChemSpider 2D Image | (4aS,5aR,6R,8aS,8bS)-5a-(Carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid | C12H14N2O6

(4aS,5aR,6R,8aS,8bS)-5a-(Carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid

  • Molecular FormulaC12H14N2O6
  • Average mass282.249 Da
  • Monoisotopic mass282.085175 Da
  • ChemSpider ID29413970

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aS,5aR,6R,8aS,8bS)-5a-(Carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridin-6-carbonsäure [German] [ACD/IUPAC Name]
(4aS,5aR,6R,8aS,8bS)-5a-(Carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid [ACD/IUPAC Name]
5aH-Pyrrolo[3',4':4,5]furo[3,2-b]pyridine-5a-acetic acid, 6-carboxy-1,2,4a,6,7,8,8a,8b-octahydro-8-oxo-, (4aS,5aR,6R,8aS,8bS)- [ACD/Index Name]
Acide (4aS,5aR,6R,8aS,8bS)-5a-(carboxyméthyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylique [French] [ACD/IUPAC Name]
IKM

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

Density: 1.5±0.1 g/cm3
Boiling Point: 689.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 110.2±6.0 kJ/mol
Flash Point: 371.0±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -4.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 187.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement