ChemSpider 2D Image | 5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-Nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid | C20H23N3O9S

5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-Nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

  • Molecular FormulaC20H23N3O9S
  • Average mass481.476 Da
  • Monoisotopic mass481.115509 Da
  • ChemSpider ID26328298
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-1-[[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl]-2-oxo-, (3aS,4R,6aR)- [ACD/Index Name]
5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-Nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid [ACD/IUPAC Name]
5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-Nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentansäure [German] [ACD/IUPAC Name]
Acide 5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)éthoxy]carbonyl}-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 8.98
ACD/KOC (pH 5.5): 97.19
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.55
Polar Surface Area: 186 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 326.3±3.0 cm3

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