ChemSpider 2D Image | (9R,10R)-9-(Isobutyryloxy)-2,8,8-trimethyl-4-oxo-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 | C29H34O9

(9R,10R)-9-(Isobutyryloxy)-2,8,8-trimethyl-4-oxo-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 FormulaC29H34O9
  • Average mass526.575 Da
  • Monoisotopic mass526.220276 Da
  • ChemSpider ID9470421

  • 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)-2,8,8-triméthyl-4-oxo-9,10-dihydro-4H,8H-pyrano[2,3-f]chromén-10-yle [French] [ACD/IUPAC Name]
(9R,10R)-9-(Isobutyryloxy)-2,8,8-trimethyl-4-oxo-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)-2,8,8-trimethyl-4-oxo-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-2,8,8-trimethyl-9-(2-methyl-1-oxopropoxy)-4-oxo-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: 604.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 255.1±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 360.77
ACD/KOC (pH 5.5): 2355.45
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.77
ACD/KOC (pH 7.4): 2355.45
Polar Surface Area: 114 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 402.3±5.0 cm3

Click to predict properties on the Chemicalize site


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