ChemSpider 2D Image | Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.0~2,7~]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate | C29H32O8

Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate

  • Molecular FormulaC29H32O8
  • Average mass508.560 Da
  • Monoisotopic mass508.209717 Da
  • ChemSpider ID26348078

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2S,4aR,6aR,7R,9S,10aS,10bR)-9-Acétoxy-6a,10b-diméthyl-2-(11-oxatricyclo[6.2.1.02,7]undéca-2,4,6,9-tétraén-9-yl)-4,10-dioxododécahydro-2H-benzo[f]isochromène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(acetyloxy)-2-(1,4-dihydro-1,4-epoxynaphthalen-2-yl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)- [ACD/Index Name]
Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]
Methyl-(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-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: 1.3±0.1 g/cm3
Boiling Point: 649.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 275.6±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.51
ACD/KOC (pH 5.5): 1524.77
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.51
ACD/KOC (pH 7.4): 1524.77
Polar Surface Area: 105 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 380.1±5.0 cm3

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