ChemSpider 2D Image | 4-(Acetoxymethyl)-6,7-dihydroxy-7-{[(3-methylbutanoyl)oxy]methyl}-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate | C22H32O9

4-(Acetoxymethyl)-6,7-dihydroxy-7-{[(3-methylbutanoyl)oxy]methyl}-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate

  • Molecular FormulaC22H32O9
  • Average mass440.484 Da
  • Monoisotopic mass440.204620 Da
  • ChemSpider ID24625532

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-Méthylbutanoate de 4-(acétoxyméthyl)-6,7-dihydroxy-7-{[(3-méthylbutanoyl)oxy]méthyl}-1,6,7,7a-tétrahydrocyclopenta[c]pyran-1-yle [French] [ACD/IUPAC Name]
4-(Acetoxymethyl)-6,7-dihydroxy-7-{[(3-methylbutanoyl)oxy]methyl}-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate [ACD/IUPAC Name]
4-(Acetoxymethyl)-6,7-dihydroxy-7-{[(3-methylbutanoyl)oxy]methyl}-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, [4-[(acetyloxy)methyl]-1,6,7,7a-tetrahydro-6,7-dihydroxy-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-7-yl]methyl ester [ACD/Index Name]
JATAMANVALTRATE J

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

Density: 1.3±0.1 g/cm3
Boiling Point: 547.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.1±6.0 kJ/mol
Flash Point: 180.2±23.6 °C
Index of Refraction: 1.535
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.89
ACD/KOC (pH 5.5): 263.28
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.89
ACD/KOC (pH 7.4): 263.26
Polar Surface Area: 129 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 351.7±5.0 cm3

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