ChemSpider 2D Image | 6-Acetoxy-4a-hydroxy-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate | C22H32O9

6-Acetoxy-4a-hydroxy-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate

  • Molecular FormulaC22H32O9
  • Average mass440.484 Da
  • Monoisotopic mass440.204620 Da
  • ChemSpider ID24622330

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-Acetoxy-4a-hydroxy-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4a-hydroxy-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl ester [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: 535.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.3±6.0 kJ/mol
Flash Point: 176.5±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 108.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.50
ACD/KOC (pH 5.5): 187.38
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.50
ACD/KOC (pH 7.4): 187.37
Polar Surface Area: 121 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 348.9±5.0 cm3

Click to predict properties on the Chemicalize site


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