ChemSpider 2D Image | Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-[2-(3-methoxyphenyl)-3-furyl]-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate | C30H34O9

Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-[2-(3-methoxyphenyl)-3-furyl]-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate

  • Molecular FormulaC30H34O9
  • Average mass538.586 Da
  • Monoisotopic mass538.220276 Da
  • ChemSpider ID58133977

  • 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)-9-Acétoxy-2-[2-(3-méthoxyphényl)-3-furyl]-6a,10b-diméthyl-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)dodecahydro-2-[2-(3-methoxyphenyl)-3-furanyl]-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-2-[2-(3-methoxyphenyl)-3-furyl]-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]
Methyl-(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-[2-(3-methoxyphenyl)-3-furyl]-6a,10b-dimethyl-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: 655.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.2±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 137.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 361.15
ACD/KOC (pH 5.5): 2357.22
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.15
ACD/KOC (pH 7.4): 2357.22
Polar Surface Area: 118 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 415.4±5.0 cm3

Click to predict properties on the Chemicalize site


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