ChemSpider 2D Image | 3-({(1S,2R,4aS,6R,8S)-2-[(2E)-2-Buten-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}carbonyl)-5-butoxy-5-methyl-1,5-dihydro-2H-pyrrol-2-one | C26H39NO3

3-({(1S,2R,4aS,6R,8S)-2-[(2E)-2-Buten-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}carbonyl)-5-butoxy-5-methyl-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H39NO3
  • Average mass413.593 Da
  • Monoisotopic mass413.292999 Da
  • ChemSpider ID24669076

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

2H-Pyrrol-2-one, 5-butoxy-1,5-dihydro-5-methyl-3-[[(1S,2R,4aS,6R,8S)-1,2,4a,5,6,7,8,8a-octahydro-6,8-dimethyl-2-[(1E)-1-methyl-1-propen-1-yl]-1-naphthalenyl]carbonyl]- [ACD/Index Name]
3-({(1S,2R,4aS,6R,8S)-2-[(2E)-2-Butén-2-yl]-6,8-diméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}carbonyl)-5-butoxy-5-méthyl-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-({(1S,2R,4aS,6R,8S)-2-[(2E)-2-Buten-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}carbonyl)-5-butoxy-5-methyl-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-({(1S,2R,4aS,6R,8S)-2-[(2E)-2-Buten-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}carbonyl)-5-butoxy-5-methyl-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
ascosalipyrrolidinone A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 572.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.2±30.1 °C
Index of Refraction: 1.534
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 15042.81
ACD/KOC (pH 5.5): 34018.86
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 15041.03
ACD/KOC (pH 7.4): 34014.82
Polar Surface Area: 55 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 389.4±5.0 cm3

Click to predict properties on the Chemicalize site


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