ChemSpider 2D Image | (1aR,3S,4R,4aS,5S,8aR,9aS)-3,8a-Dihydroxy-4,4a,6-trimethyl-7-oxo-2,3,4,4a,5,7,8a,9-octahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 3-methylbutanoate | C20H28O7

(1aR,3S,4R,4aS,5S,8aR,9aS)-3,8a-Dihydroxy-4,4a,6-trimethyl-7-oxo-2,3,4,4a,5,7,8a,9-octahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 3-methylbutanoate

  • Molecular FormulaC20H28O7
  • Average mass380.432 Da
  • Monoisotopic mass380.183502 Da
  • ChemSpider ID22913547

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aR,3S,4R,4aS,5S,8aR,9aS)-3,8a-Dihydroxy-4,4a,6-trimethyl-7-oxo-2,3,4,4a,5,7,8a,9-octahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 3-methylbutanoate [ACD/IUPAC Name]
(1aR,3S,4R,4aS,5S,8aR,9aS)-3,8a-Dihydroxy-4,4a,6-trimethyl-7-oxo-2,3,4,4a,5,7,8a,9-octahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1aR,3S,4R,4aS,5S,8aR,9aS)-3,8a-dihydroxy-4,4a,6-triméthyl-7-oxo-2,3,4,4a,5,7,8a,9-octahydro-1aH-oxiréno[8,8a]naphto[2,3-b]furan-5-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1aR,3S,4R,4aS,5S,8aR,9aS)-1a,2,4,4a,5,7,8a,9-octahydro-3,8a-dihydroxy-4,4a,6-trimethyl-7-oxo-3H-oxireno[8,8a]naphtho[2,3-b]furan-5-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: 568.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 200.0±23.6 °C
Index of Refraction: 1.573
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.38
ACD/KOC (pH 5.5): 131.16
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.37
ACD/KOC (pH 7.4): 130.88
Polar Surface Area: 106 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 286.5±5.0 cm3

Click to predict properties on the Chemicalize site


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