ChemSpider 2D Image | (9R,10R)-6-(Hydroxymethyl)-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate) | C36H42O12

(9R,10R)-6-(Hydroxymethyl)-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate)

  • Molecular FormulaC36H42O12
  • Average mass666.711 Da
  • Monoisotopic mass666.267639 Da
  • ChemSpider ID8298021

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(9R,10R)-6-(Hydroxymethyl)-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9,10-diyl-bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat) [German] [ACD/IUPAC Name]
(9R,10R)-6-(Hydroxymethyl)-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate) [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (9R,10R)-9,10-dihydro-6-(hydroxymethyl)-4,8,8-trimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diyl ester [ACD/Index Name]
Bis(4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate) de (9R,10R)-6-(hydroxyméthyl)-4,8,8-triméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromène-9,10-diyle [French] [ACD/IUPAC Name]
6-hydroxymethyl-4,8,8-trimethyl-2-oxo-9,10-di(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-ylcarbonyloxy)-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 775.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 240.5±26.4 °C
Index of Refraction: 1.611
Molar Refractivity: 165.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.17
ACD/KOC (pH 5.5): 515.29
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.17
ACD/KOC (pH 7.4): 515.29
Polar Surface Area: 161 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 477.0±5.0 cm3

Click to predict properties on the Chemicalize site


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