ChemSpider 2D Image | (1S,4aS,6S,7R,7aS)-6-Acetoxy-7-(acetoxymethyl)-7-hydroxy-4-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate | C19H28O9

(1S,4aS,6S,7R,7aS)-6-Acetoxy-7-(acetoxymethyl)-7-hydroxy-4-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate

  • Molecular FormulaC19H28O9
  • Average mass400.420 Da
  • Monoisotopic mass400.173340 Da
  • ChemSpider ID78741831

  • 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-Acetoxy-7-(acetoxymethyl)-7-hydroxy-4-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate [ACD/IUPAC Name]
(1S,4aS,6S,7R,7aS)-6-Acetoxy-7-(acetoxymethyl)-7-hydroxy-4-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1S,4aS,6S,7R,7aS)-6-acétoxy-7-(acétoxyméthyl)-7-hydroxy-4-(hydroxyméthyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1S,4aS,6S,7R,7aS)-6-(acetyloxy)-7-[(acetyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-7-hydroxy-4-(hydroxymethyl)cyclopenta[c]pyran-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: 534.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.2±6.0 kJ/mol
Flash Point: 182.7±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.61
ACD/KOC (pH 5.5): 87.15
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.61
ACD/KOC (pH 7.4): 87.15
Polar Surface Area: 129 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 310.1±5.0 cm3

Click to predict properties on the Chemicalize site


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