ChemSpider 2D Image | 9-Hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-propenoyl]oxy}methyl)-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic aci d | C30H40O10

9-Hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-propenoyl]oxy}methyl)-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic aci d

  • Molecular FormulaC30H40O10
  • Average mass560.633 Da
  • Monoisotopic mass560.262146 Da
  • ChemSpider ID22912667

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Benzoxepin-4-carboxylic acid, 9-[[[(2E)-3-[1,3,4,5,6,7-hexahydro-5-(1-methylethyl)-3-oxo-4-isobenzofuranyl]-2-(hydroxymethyl)-1-oxo-2-propen-1-yl]oxy]methyl]-1,3,5a,6,7,8,9,9a-octahydro-9-hydroxy-6- (1-methylethyl)-1-oxo- [ACD/Index Name]
9-Hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-propenoyl]oxy}methyl)-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepin-4-carbonsäure [German] [ACD/IUPAC Name]
9-Hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-propenoyl]oxy}methyl)-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic aci d [ACD/IUPAC Name]
Acide 9-hydroxy-9-({[(2E)-2-(hydroxyméthyl)-3-(5-isopropyl-3-oxo-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-propenoyl]oxy}méthyl)-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxépine-4-carboxyl ique [French] [ACD/IUPAC 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: 805.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.4±6.0 kJ/mol
Flash Point: 261.0±27.8 °C
Index of Refraction: 1.581
Molar Refractivity: 141.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 18.62
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 425.1±5.0 cm3

Click to predict properties on the Chemicalize site


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