ChemSpider 2D Image | Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(4-methoxybenzoyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate | C27H32O9

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

  • Molecular FormulaC27H32O9
  • Average mass500.538 Da
  • Monoisotopic mass500.204620 Da
  • ChemSpider ID28502796

  • 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-(4-méthoxybenzoyl)-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-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-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: 653.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 277.3±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.08
ACD/KOC (pH 5.5): 645.11
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.08
ACD/KOC (pH 7.4): 645.11
Polar Surface Area: 122 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 387.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement