ChemSpider 2D Image | Methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-9,10-diacetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxododecahydro-2H-benzo[f]isochromene-7-carboxylate | C25H32O9

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

  • Molecular FormulaC25H32O9
  • Average mass476.516 Da
  • Monoisotopic mass476.204620 Da
  • ChemSpider ID23256731

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,4aR,6aR,7R,9S,10R,10aS,10bR)-9,10-Diacétoxy-2-(3-furyl)-6a,10b-diméthyl-4-oxododécahydro-2H-benzo[f]isochromène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9,10-bis(acetyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4-oxo-, methyl ester, (2S,4aR,6aR,7R,9S,10R,10aS,10bR)- [ACD/Index Name]
methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-9,10-bis(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxododecahydro-2H-benzo[f]isochromene-7-carboxylate
Methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-9,10-diacetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxododecahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]
Methyl-(2S,4aR,6aR,7R,9S,10R,10aS,10bR)-9,10-diacetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxododecahydro-2H-benzo[f]isochromen-7-carboxylat [German] [ACD/IUPAC Name]
(3S,4aR,4bS,5R,6S,8R,8aR,10aR)-5,6-Diacetoxy-3-furan-3-yl-4a,8a-dimethyl-1-oxo-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester
CHEMBL363482
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL363482/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.3±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.46
ACD/KOC (pH 5.5): 1205.12
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.46
ACD/KOC (pH 7.4): 1205.12
Polar Surface Area: 118 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 374.7±5.0 cm3

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