ChemSpider 2D Image | (3a'S,6a'R)-5-Chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-3'-(1-hydroxyethyl)-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione | C25H26ClN3O6

(3a'S,6a'R)-5-Chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-3'-(1-hydroxyethyl)-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione

  • Molecular FormulaC25H26ClN3O6
  • Average mass499.943 Da
  • Monoisotopic mass499.151001 Da
  • ChemSpider ID22880385

  • defined stereocentres - 2 of 5 defined stereocentres

More details:

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

(3a'S,6a'R)-5-Chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-3'-(1-hydroxyethyl)-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione [ACD/IUPAC Name]
Spiro[3H-indole-3,1'(2'H)-pyrrolo[3,4-c]pyrrole]-2,4',6'(5'H,1H)-trione, 5-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-2',3',3'a,6'a-tetrahydro-3'-(1-hydroxyethyl)-, (3a'S,6a'R)- [ACD/Index Name]
(3aR,6aS)-5'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-hydroxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
1212489-04-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 755.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.5±3.0 kJ/mol
Flash Point: 410.5±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.78
ACD/KOC (pH 5.5): 951.27
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.26
ACD/KOC (pH 7.4): 1001.52
Polar Surface Area: 117 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 339.3±5.0 cm3

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