ChemSpider 2D Image | (9R,10R)-2-Ethyl-9-(isobutyryloxy)-8,8-dimethyl-4-oxo-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-10-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C30H36O9

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

  • Molecular FormulaC30H36O9
  • Average mass540.601 Da
  • Monoisotopic mass540.235962 Da
  • ChemSpider ID2280231

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(9R,10R)-2-ethyl-8,8-dimethyl-9-[(2-methylpropanoyl)oxy]-4-oxo-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-10-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
(9R,10R)-2-Ethyl-9-(isobutyryloxy)-8,8-dimethyl-4-oxo-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-10-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
(9R,10R)-2-Ethyl-9-(isobutyryloxy)-8,8-dimethyl-4-oxo-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-10-yl-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)-2-ethyl-9,10-dihydro-8,8-dimethyl-9-(2-methyl-1-oxopropoxy)-4-oxo-4H,8H-benzo[1,2-b:3,4-b']dipyran-10-yl ester [ACD/Index Name]
4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de (9R,10R)-2-éthyl-9-(isobutyryloxy)-8,8-diméthyl-4-oxo-9,10-dihydro-4H,8H-pyrano[2,3-f]chromén-10-yle [French] [ACD/IUPAC Name]
2-ethyl-8,8-dimethyl-4-oxo-10-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-ylcarbonyloxy)-(9R,10R)-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-9-yl 2-methylpropanoate
4' R-O-(-)-Camphanoyl-3' R-O-isobutyryl-2', 2'-trimethyl-2-ethyldihydropyrano[2, 3-f]chromone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL365426/

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

AIDS215805 [DBID]
AIDS-215805 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 258.1±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 679.62
ACD/KOC (pH 5.5): 3706.28
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 679.62
ACD/KOC (pH 7.4): 3706.28
Polar Surface Area: 114 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 418.4±5.0 cm3

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