ChemSpider 2D Image | Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-9-(heptanoyloxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate | C28H38O8

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

  • Molecular FormulaC28H38O8
  • Average mass502.596 Da
  • Monoisotopic mass502.256653 Da
  • ChemSpider ID559259

  • 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)-2-(3-Furyl)-9-(heptanoyloxy)-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, 2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-9-[(1-oxoheptyl)oxy]-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)- [ACD/Index Name]
Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-9-(heptanoyloxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]
Methyl-(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-9-(heptanoyloxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromen-7-carboxylat [German] [ACD/IUPAC Name]
2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-9-[(1-oxoheptyl)oxy]-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)- (9CI)
689295-72-5 [RN]
divinorin heptanoate
divinorinyl-2-heptanoate
Salvinorin heptanoate
salvinorinyl-2-heptanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.0±31.5 °C
Index of Refraction: 1.536
Molar Refractivity: 129.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1708.72
ACD/KOC (pH 5.5): 7170.40
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1708.72
ACD/KOC (pH 7.4): 7170.40
Polar Surface Area: 109 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 416.4±5.0 cm3

Click to predict properties on the Chemicalize site


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