ChemSpider 2D Image | Methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,4,4a,5,6,6a,7,8,9,10b-decahydro-2H-benzo[f]isochromene-7-carboxylate | C23H28O7

Methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,4,4a,5,6,6a,7,8,9,10b-decahydro-2H-benzo[f]isochromene-7-carboxylate

  • Molecular FormulaC23H28O7
  • Average mass416.464 Da
  • Monoisotopic mass416.183502 Da
  • ChemSpider ID23296769

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,4aR,6aS,7R,9S,10bS)-9-Acétoxy-2-(3-furyl)-6a,10b-diméthyl-4-oxo-1,4,4a,5,6,6a,7,8,9,10b-décahydro-2H-benzo[f]isochromène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(acetyloxy)-2-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10b-decahydro-6a,10b-dimethyl-4-oxo-, methyl ester, (2S,4aR,6aS,7R,9S,10bS)- [ACD/Index Name]
methyl (2S,4aR,6aS,7R,9S,10bS)-9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,4,4a,5,6,6a,7,8,9,10b-decahydro-2H-benzo[f]isochromene-7-carboxylate
Methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,4,4a,5,6,6a,7,8,9,10b-decahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]
Methyl-(2S,4aR,6aS,7R,9S,10bS)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4-oxo-1,4,4a,5,6,6a,7,8,9,10b-decahydro-2H-benzo[f]isochromen-7-carboxylat [German] [ACD/IUPAC Name]
1-deoxo-1,10-dehydrosalvinorin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.6±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 106.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.63
ACD/KOC (pH 5.5): 1492.02
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.63
ACD/KOC (pH 7.4): 1492.02
Polar Surface Area: 92 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 331.7±5.0 cm3

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