ChemSpider 2D Image | Diethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-7-(methoxycarbonyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromen-2-yl]phthalate | C31H38O11

Diethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-7-(methoxycarbonyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromen-2-yl]phthalate

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID26345767

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1,2-Benzenedicarboxylic acid, 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)dodecahydro-7-(methoxycarbonyl)-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-2-yl]-, diethyl ester [ACD/Index Name]
4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-Acétoxy-7-(méthoxycarbonyl)-6a,10b-diméthyl-4,10-dioxododécahydro-2H-benzo[f]isochromén-2-yl]phtalate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-7-(methoxycarbonyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromen-2-yl]phthalate [ACD/IUPAC Name]
Diethyl-4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-7-(methoxycarbonyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromen-2-yl]phthalat [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: 677.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 281.5±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 322.13
ACD/KOC (pH 5.5): 2171.96
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 322.13
ACD/KOC (pH 7.4): 2171.96
Polar Surface Area: 149 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 454.4±5.0 cm3

Click to predict properties on the Chemicalize site


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