ChemSpider 2D Image | Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-bromobenzoyl)oxy]-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate | C28H29BrO8

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

  • Molecular FormulaC28H29BrO8
  • Average mass573.429 Da
  • Monoisotopic mass572.104553 Da
  • ChemSpider ID21194002

  • 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-[(4-Bromobenzoyl)oxy]-2-(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-[(4-bromobenzoyl)oxy]-2-(3-furanyl)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-[(4-bromobenzoyl)oxy]-2-(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-[(4-bromobenzoyl)oxy]-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate
Methyl-(2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-brombenzoyl)oxy]-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromen-7-carboxylat [German] [ACD/IUPAC Name]
(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(4-Bromobenzoyloxy)-2-(3-furanyl)-dodecahydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho-[2,1-c]pyran-7-carboxylic Acid Methyl Ester
CHEMBL259299

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

Density: 1.5±0.1 g/cm3
Boiling Point: 678.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.9±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1961.90
ACD/KOC (pH 5.5): 7915.79
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1961.90
ACD/KOC (pH 7.4): 7915.79
Polar Surface Area: 109 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 390.9±5.0 cm3

Click to predict properties on the Chemicalize site


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