ChemSpider 2D Image | (7S,7aR)-5-Oxo-2-[(2R)-tetrahydro-2-furanyl]-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylic acid | C12H13NO6S

(7S,7aR)-5-Oxo-2-[(2R)-tetrahydro-2-furanyl]-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylic acid

  • Molecular FormulaC12H13NO6S
  • Average mass299.300 Da
  • Monoisotopic mass299.046356 Da
  • ChemSpider ID23165451

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(7S,7aR)-5-Oxo-2-[(2R)-tetrahydro-2-furanyl]-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3,7-dicarbonsäure [German] [ACD/IUPAC Name]
(7S,7aR)-5-Oxo-2-[(2R)-tetrahydro-2-furanyl]-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylic acid [ACD/IUPAC Name]
(7S,7aR)-5-oxo-2-[(2R)-tetrahydrofuran-2-yl]-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylic acid
156406-40-5 [RN]
Acide (7S,7aR)-5-oxo-2-[(2R)-tétrahydro-2-furanyl]-5,6,7,7a-tétrahydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylique [French] [ACD/IUPAC Name]
Pyrrolo[2,1-b]thiazole-3,7-dicarboxylic acid, 5,6,7,7a-tetrahydro-5-oxo-2-[(2R)-tetrahydro-2-furanyl]-, (7S,7aR)- [ACD/Index Name]
(7S,7aR)-5-Oxo-2-(R)-tetrahydro-furan-2-yl-5,6,7,7a-tetrahydro-pyrrolo[2,1-b]thiazole-3,7-dicarboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL431183/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 647.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 345.5±31.5 °C
Index of Refraction: 1.688
Molar Refractivity: 67.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 87.5±5.0 dyne/cm
Molar Volume: 178.2±5.0 cm3

Click to predict properties on the Chemicalize site


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