ChemSpider 2D Image | (4E,7S,9E,10aS,13S,13aS,14S,16aR)-14-Benzyl-5,7,12,13-tetramethyl-8,10a,13,13a,14,15-hexahydro-2H-oxacyclododecino[2,3-d]isoindole-2,6,16(3H,7H)-trione | C28H33NO4

(4E,7S,9E,10aS,13S,13aS,14S,16aR)-14-Benzyl-5,7,12,13-tetramethyl-8,10a,13,13a,14,15-hexahydro-2H-oxacyclododecino[2,3-d]isoindole-2,6,16(3H,7H)-trione

  • Molecular FormulaC28H33NO4
  • Average mass447.566 Da
  • Monoisotopic mass447.240967 Da
  • ChemSpider ID40256711

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(4E,7S,9E,10aS,13S,13aS,14S,16aR)-14-Benzyl-5,7,12,13-tetramethyl-8,10a,13,13a,14,15-hexahydro-2H-oxacyclododecino[2,3-d]isoindol-2,6,16(3H,7H)-trion [German] [ACD/IUPAC Name]
(4E,7S,9E,10aS,13S,13aS,14S,16aR)-14-Benzyl-5,7,12,13-tetramethyl-8,10a,13,13a,14,15-hexahydro-2H-oxacyclododecino[2,3-d]isoindole-2,6,16(3H,7H)-trione [ACD/IUPAC Name]
(4E,7S,9E,10aS,13S,13aS,14S,16aR)-14-Benzyl-5,7,12,13-tétraméthyl-8,10a,13,13a,14,15-hexahydro-2H-oxacyclododécino[2,3-d]isoindole-2,6,16(3H,7H)-trione [French] [ACD/IUPAC Name]
2H-Oxacyclododecino[2,3-d]isoindole-2,6,16(3H,7H)-trione, 8,10a,13,13a,14,15-hexahydro-5,7,12,13-tetramethyl-14-(phenylmethyl)-, (4E,7S,9E,10aS,13S,13aS,14S,16aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 682.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.5±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 681.79
ACD/KOC (pH 5.5): 3714.76
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 681.79
ACD/KOC (pH 7.4): 3714.76
Polar Surface Area: 72 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 379.7±5.0 cm3

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