ChemSpider 2D Image | Allyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate | C25H30O8

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

  • Molecular FormulaC25H30O8
  • Average mass458.501 Da
  • Monoisotopic mass458.194061 Da
  • ChemSpider ID23261759

  • 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-(3-furyl)-6a,10b-diméthyl-4,10-dioxododécahydro-2H-benzo[f]isochromène-7-carboxylate d'allyle [French] [ACD/IUPAC Name]
2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(acetyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, 2-propen-1-yl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)- [ACD/Index Name]
Allyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]
Allyl-(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromen-7-carboxylat [German] [ACD/IUPAC Name]
prop-2-en-1-yl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate
(3S,4aR,4bS,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid allyl ester
CHEMBL195977

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.9±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.00
ACD/KOC (pH 5.5): 1000.02
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.00
ACD/KOC (pH 7.4): 1000.02
Polar Surface Area: 109 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 363.4±5.0 cm3

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