ChemSpider 2D Image | (1S,3R,3aR,6aR)-3-[3,5-Dimethoxy-2-(methoxycarbonyl)phenyl]-5-(4-ethylphenyl)-1-(hydroxymethyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid | C26H28N2O9

(1S,3R,3aR,6aR)-3-[3,5-Dimethoxy-2-(methoxycarbonyl)phenyl]-5-(4-ethylphenyl)-1-(hydroxymethyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

  • Molecular FormulaC26H28N2O9
  • Average mass512.508 Da
  • Monoisotopic mass512.179504 Da
  • ChemSpider ID62472178

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3R,3aR,6aR)-3-[3,5-Dimethoxy-2-(methoxycarbonyl)phenyl]-5-(4-ethylphenyl)-1-(hydroxymethyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-1-carbonsäure [German] [ACD/IUPAC Name]
(1S,3R,3aR,6aR)-3-[3,5-Dimethoxy-2-(methoxycarbonyl)phenyl]-5-(4-ethylphenyl)-1-(hydroxymethyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium-1-carboxylat [German] [ACD/IUPAC Name]
(1S,3R,3aR,6aR)-3-[3,5-Dimethoxy-2-(methoxycarbonyl)phenyl]-5-(4-ethylphenyl)-1-(hydroxymethyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate [ACD/IUPAC Name]
(1S,3R,3aR,6aR)-3-[3,5-Diméthoxy-2-(méthoxycarbonyl)phényl]-5-(4-éthylphényl)-1-(hydroxyméthyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate [French] [ACD/IUPAC Name]
(1S,3R,3aR,6aR)-3-[3,5-Dimethoxy-2-(methoxycarbonyl)phenyl]-5-(4-ethylphenyl)-1-(hydroxymethyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,3aR,6aR)-3-[3,5-diméthoxy-2-(méthoxycarbonyl)phényl]-5-(4-éthylphényl)-1-(hydroxyméthyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylique [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrole-1-carboxylic acid, 3-[3,5-dimethoxy-2-(methoxycarbonyl)phenyl]-5-(4-ethylphenyl)octahydro-1-(hydroxymethyl)-4,6-dioxo-, (1S,3R,3aR,6aR)- [ACD/Index Name]
Pyrrolo[3,4-c]pyrrolium, 1-carboxy-3-[3,5-dimethoxy-2-(methoxycarbonyl)phenyl]-5-(4-ethylphenyl)octahydro-1-(hydroxymethyl)-4,6-dioxo-, inner salt, (1S,3R,3aR,6aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 800.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 438.0±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.43
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 379.4±3.0 cm3

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