ChemSpider 2D Image | (3S,8aR)-3-{[(3S)-7,7-Dimethyl-3-(2-methyl-3-buten-2-yl)-2-oxo-1,2,3,7-tetrahydropyrano[2,3-g]indol-3-yl]methyl}-8a-hydroxyhexahydropyrrolo[1,2-a]pyrazine-1,4-dione | C26H31N3O5

(3S,8aR)-3-{[(3S)-7,7-Dimethyl-3-(2-methyl-3-buten-2-yl)-2-oxo-1,2,3,7-tetrahydropyrano[2,3-g]indol-3-yl]methyl}-8a-hydroxyhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

  • Molecular FormulaC26H31N3O5
  • Average mass465.541 Da
  • Monoisotopic mass465.226379 Da
  • ChemSpider ID29417433
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3S,8aR)-3-{[(3S)-7,7-Dimethyl-3-(2-methyl-3-buten-2-yl)-2-oxo-1,2,3,7-tetrahydropyrano[2,3-g]indol-3-yl]methyl}-8a-hydroxyhexahydropyrrolo[1,2-a]pyrazin-1,4-dion [German] [ACD/IUPAC Name]
(3S,8aR)-3-{[(3S)-7,7-Dimethyl-3-(2-methyl-3-buten-2-yl)-2-oxo-1,2,3,7-tetrahydropyrano[2,3-g]indol-3-yl]methyl}-8a-hydroxyhexahydropyrrolo[1,2-a]pyrazine-1,4-dione [ACD/IUPAC Name]
(3S,8aR)-3-{[(3S)-7,7-Diméthyl-3-(2-méthyl-3-butén-2-yl)-2-oxo-1,2,3,7-tétrahydropyrano[2,3-g]indol-3-yl]méthyl}-8a-hydroxyhexahydropyrrolo[1,2-a]pyrazine-1,4-dione [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine-1,4-dione, 3-[[(3S)-3-(1,1-dimethyl-2-propen-1-yl)-1,2,3,7-tetrahydro-7,7-dimethyl-2-oxopyrano[2,3-g]indol-3-yl]methyl]hexahydro-8a-hydroxy-, (3S,8aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.3±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.48
ACD/KOC (pH 5.5): 247.38
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.48
ACD/KOC (pH 7.4): 247.25
Polar Surface Area: 108 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 346.0±5.0 cm3

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