ChemSpider 2D Image | 1,4-Piperazinediylbis[carbonyl(1R,4S,4aR,6S)-4a-methyl-7-oxo-6-(3-oxo-1-propen-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-4,1-diyl] (2E,2'E)bis(2,4-dimethyl-2-octenoate) | C54H74N2O10

1,4-Piperazinediylbis[carbonyl(1R,4S,4aR,6S)-4a-methyl-7-oxo-6-(3-oxo-1-propen-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-4,1-diyl] (2E,2'E)bis(2,4-dimethyl-2-octenoate)

  • Molecular FormulaC54H74N2O10
  • Average mass911.173 Da
  • Monoisotopic mass910.534363 Da
  • ChemSpider ID23168324

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2E,2'E)Bis(2,4-diméthyl-2-octénoate) de 1,4-pipérazinediylbis[carbonyl(1R,4S,4aR,6S)-4a-méthyl-7-oxo-6-(3-oxo-1-propén-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphtalène-4,1-diyle] [French] [ACD/IUPAC Name]
1,4-Piperazindiylbis[carbonyl(1R,4S,4aR,6S)-4a-methyl-7-oxo-6-(3-oxo-1-propen-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalin-4,1-diyl]-(2E,2'E)bis(2,4-dimethyl-2-octenoat) [German] [ACD/IUPAC Name]
1,4-Piperazinediylbis[carbonyl(1R,4S,4aR,6S)-4a-methyl-7-oxo-6-(3-oxo-1-propen-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-4,1-diyl] (2E,2'E)bis(2,4-dimethyl-2-octenoate) [ACD/IUPAC Name]
2-Octenoic acid, 2,4-dimethyl-, 1,4-piperazinediylbis[carbonyl(1R,4S,4aR,6S)-6-(1-formylethenyl)-1,2,3,4,4a,5,6,7-octahydro-4a-methyl-7-oxo-4,1-naphthalenediyl] ester, (2E,2'E)- [ACD/Index Name]
piperazine-1,4-diylbis[carbonyl(1R,4S,4aR,6S)-4a-methyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-4,1-diyl] (2E,2'E)bis(2,4-dimethyloct-2-enoate)
(1R,4S,4aR,6S)-4-[(4-{[(1S,4R,7S,8aR)-4-{[(2E)-2,4-dimethyloct-2-enoyl]oxy}-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]carbonyl}piperazin-1-yl)carbonyl]-4a-methyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl (2E)-2,4-dimethyloct-2-enoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 979.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.9±3.0 kJ/mol
Flash Point: 545.9±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 252.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 9.52
ACD/LogD (pH 5.5): 8.03
ACD/BCF (pH 5.5): 744315.44
ACD/KOC (pH 5.5): 555358.13
ACD/LogD (pH 7.4): 8.03
ACD/BCF (pH 7.4): 744316.25
ACD/KOC (pH 7.4): 555358.69
Polar Surface Area: 162 Å2
Polarizability: 100.0±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 776.8±5.0 cm3

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