ChemSpider 2D Image | {(1S,4aS,6S,7R,7aS)-6,7-Dihydroxy-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-diyl}bis(methylene) bis(3-methylbutanoate) | C25H40O9

{(1S,4aS,6S,7R,7aS)-6,7-Dihydroxy-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-diyl}bis(methylene) bis(3-methylbutanoate)

  • Molecular FormulaC25H40O9
  • Average mass484.580 Da
  • Monoisotopic mass484.267242 Da
  • ChemSpider ID62316754

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(1S,4aS,6S,7R,7aS)-6,7-Dihydroxy-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-diyl}bis(methylene) bis(3-methylbutanoate) [ACD/IUPAC Name]
{(1S,4aS,6S,7R,7aS)-6,7-Dihydroxy-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-diyl}dimethylen-bis(3-methylbutanoat) [German] [ACD/IUPAC Name]
Bis(3-méthylbutanoate) de {(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-1-[(3-méthylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4,7-diyl}diméthylène [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, [(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4,7-diyl]bis(methylene) 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: 553.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 173.6±23.6 °C
Index of Refraction: 1.518
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.55
ACD/KOC (pH 5.5): 1193.45
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 139.55
ACD/KOC (pH 7.4): 1193.43
Polar Surface Area: 129 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 408.1±5.0 cm3

Click to predict properties on the Chemicalize site


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