Found 47 results

Search term: MF = 'C_{23}H_{31}BrN_{2}O_{6}'
ChemSpider 2D Image | (1R,3R,3aS,6aS)-3-(3-Bromo-4,5-dimethoxyphenyl)-1-[(2S)-2-butanyl]-5-(2-methyl-2-propanyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate | C23H31BrN2O6

(1R,3R,3aS,6aS)-3-(3-Bromo-4,5-dimethoxyphenyl)-1-[(2S)-2-butanyl]-5-(2-methyl-2-propanyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate

  • Molecular FormulaC23H31BrN2O6
  • Average mass511.406 Da
  • Monoisotopic mass510.136536 Da
  • ChemSpider ID62390462

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3R,3aS,6aS)-3-(3-Brom-4,5-dimethoxyphenyl)-1-[(2S)-2-butanyl]-5-(2-methyl-2-propanyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium-1-carboxylat [German] [ACD/IUPAC Name]
(1R,3R,3aS,6aS)-3-(3-Bromo-4,5-dimethoxyphenyl)-1-[(2S)-2-butanyl]-5-(2-methyl-2-propanyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate [ACD/IUPAC Name]
(1R,3R,3aS,6aS)-3-(3-Bromo-4,5-diméthoxyphényl)-1-[(2S)-2-butanyl]-5-(2-méthyl-2-propanyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-2-ium-1-carboxylate [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrolium, 3-(3-bromo-4,5-dimethoxyphenyl)-1-carboxy-5-(1,1-dimethylethyl)octahydro-1-[(1S)-1-methylpropyl]-4,6-dioxo-, inner salt, (1R,3R,3aS,6aS)- [ACD/Index Name]

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

Density:
Boiling Point: 614.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.3±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 2.54
ACD/KOC (pH 5.5): 13.30
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 10.07
Polar Surface Area: 113 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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