ChemSpider 2D Image | (9R,10R)-9-(Isobutyryloxy)-8,8-dimethyl-4-oxo-2-phenyl-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-10-yl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C34H36O9

(9R,10R)-9-(Isobutyryloxy)-8,8-dimethyl-4-oxo-2-phenyl-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-10-yl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC34H36O9
  • Average mass588.644 Da
  • Monoisotopic mass588.235962 Da
  • ChemSpider ID9332698

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4R)-4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de (9R,10R)-9-(isobutyryloxy)-8,8-diméthyl-4-oxo-2-phényl-9,10-dihydro-4H,8H-pyrano[2,3-f]chromén-10-yle [French] [ACD/IUPAC Name]
(9R,10R)-9-(Isobutyryloxy)-8,8-dimethyl-4-oxo-2-phenyl-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-10-yl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
(9R,10R)-9-(Isobutyryloxy)-8,8-dimethyl-4-oxo-2-phenyl-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-10-yl-(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (9R,10R)-9,10-dihydro-8,8-dimethyl-9-(2-methyl-1-oxopropoxy)-4-oxo-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-10-yl ester, (1S,4R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 674.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 280.5±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 154.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3616.72
ACD/KOC (pH 5.5): 12264.12
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3616.72
ACD/KOC (pH 7.4): 12264.12
Polar Surface Area: 114 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 444.4±5.0 cm3

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