ChemSpider 2D Image | (4aR,6S,7S,7aS)-6-Acetoxy-4-{[(3-methylbutanoyl)oxy]methyl}-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-1-yl 3-methylbutanoate | C22H32O8

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

  • Molecular FormulaC22H32O8
  • Average mass424.485 Da
  • Monoisotopic mass424.209717 Da
  • ChemSpider ID78075814

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aR,6S,7S,7aS)-6-Acetoxy-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-, (4aR,6S,7S,7aS)-6-(acetyloxy)-4a,5,6,7a-tetrahydro-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: 1.2±0.1 g/cm3
Boiling Point: 507.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 217.7±30.2 °C
Index of Refraction: 1.517
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.94
ACD/KOC (pH 5.5): 377.45
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.94
ACD/KOC (pH 7.4): 377.45
Polar Surface Area: 101 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 351.8±5.0 cm3

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