ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate | C29H44O11

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate

  • Molecular FormulaC29H44O11
  • Average mass568.653 Da
  • Monoisotopic mass568.288391 Da
  • ChemSpider ID26350531

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl-octanoat [German] [ACD/IUPAC Name]
Octanoate de (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acétoxy-4-(butyryloxy)-3,3a,8-trihydroxy-3,6,9-triméthyl-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-décahydroazuléno[4,5-b]furan-7-yle [French] [ACD/IUPAC Name]
Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-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: 650.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 202.1±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 141.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1151.46
ACD/KOC (pH 5.5): 5405.54
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1150.76
ACD/KOC (pH 7.4): 5402.29
Polar Surface Area: 166 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 447.0±5.0 cm3

Click to predict properties on the Chemicalize site


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