ChemSpider 2D Image | 4-{[(1aR,3S,7aS,9R,9aS)-7a-Methoxy-3,5,9-trimethyl-6-oxo-2,3,6,7a,8,9-hexahydro-1aH-oxireno[1,8a]azuleno[6,5-b]furan-3-yl]oxy}benzoic acid | C23H24O7

4-{[(1aR,3S,7aS,9R,9aS)-7a-Methoxy-3,5,9-trimethyl-6-oxo-2,3,6,7a,8,9-hexahydro-1aH-oxireno[1,8a]azuleno[6,5-b]furan-3-yl]oxy}benzoic acid

  • Molecular FormulaC23H24O7
  • Average mass412.432 Da
  • Monoisotopic mass412.152191 Da
  • ChemSpider ID35517001

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-{[(1aR,3S,7aS,9R,9aS)-7a-Methoxy-3,5,9-trimethyl-6-oxo-2,3,6,7a,8,9-hexahydro-1aH-oxireno[1,8a]azuleno[6,5-b]furan-3-yl]oxy}benzoesäure [German] [ACD/IUPAC Name]
4-{[(1aR,3S,7aS,9R,9aS)-7a-Methoxy-3,5,9-trimethyl-6-oxo-2,3,6,7a,8,9-hexahydro-1aH-oxireno[1,8a]azuleno[6,5-b]furan-3-yl]oxy}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(1aR,3S,7aS,9R,9aS)-7a-méthoxy-3,5,9-triméthyl-6-oxo-2,3,6,7a,8,9-hexahydro-1aH-oxiréno[1,8a]azuléno[6,5-b]furan-3-yl]oxy}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1aR,3S,7aS,9R,9aS)-1a,2,6,7a,8,9-hexahydro-7a-methoxy-3,5,9-trimethyl-6-oxo-3H-oxireno[1,8a]azuleno[6,5-b]furan-3-yl]oxy]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 651.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 229.0±25.0 °C
Index of Refraction: 1.628
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 25.49
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 296.3±5.0 cm3

Click to predict properties on the Chemicalize site


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