ChemSpider 2D Image | Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-6a,10b-dimethyl-9-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]oxy}-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate | C30H31NO10

Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-6a,10b-dimethyl-9-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]oxy}-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate

  • Molecular FormulaC30H31NO10
  • Average mass565.568 Da
  • Monoisotopic mass565.194824 Da
  • ChemSpider ID58113479
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-Furyl)-6a,10b-diméthyl-9-{[(2E)-3-(4-nitrophényl)-2-propenoyl]oxy}-4,10-dioxododécahydro-2H-benzo[f]isochromène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 2-(3-furanyl)dodecahydro-6a,10b-dimethyl-9-[[(2E)-3-(4-nitrophenyl)-1-oxo-2-propen-1-yl]oxy]-4,10-dioxo-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)- [ACD/Index Name]
Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-6a,10b-dimethyl-9-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]oxy}-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]
Methyl-(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-6a,10b-dimethyl-9-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]oxy}-4,10-dioxododecahydro-2H-benzo[f]isochromen-7-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 702.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.6±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 566.52
ACD/KOC (pH 5.5): 3253.52
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 566.52
ACD/KOC (pH 7.4): 3253.52
Polar Surface Area: 155 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 414.5±5.0 cm3

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