ChemSpider 2D Image | 9-Hydroxy-9-[({(2E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]-2-propenoyl}oxy)methyl]-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid | C29H42O9

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

  • Molecular FormulaC29H42O9
  • Average mass534.638 Da
  • Monoisotopic mass534.282898 Da
  • ChemSpider ID22912668

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Benzoxepin-4-carboxylic acid, 1,3,5a,6,7,8,9,9a-octahydro-9-hydroxy-9-[[[(2E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-(1-methylethyl)-2-cyclohexen-1-yl]-1-oxo-2-propen-1-yl]oxy]methyl]-6-(1-methyle thyl)-1-oxo- [ACD/Index Name]
9-Hydroxy-9-[({(2E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-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-[3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]-2-propenoyl}oxy)methyl]-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid [ACD/IUPAC Name]
Acide 9-hydroxy-9-[({(2E)-2-(hydroxyméthyl)-3-[3-(hydroxyméthyl)-6-isopropyl-2-cyclohexén-1-yl]-2-propenoyl}oxy)méthyl]-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxépine-4-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 744.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.9±6.0 kJ/mol
Flash Point: 240.1±26.4 °C
Index of Refraction: 1.569
Molar Refractivity: 140.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 42.94
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 151 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 428.9±3.0 cm3

Click to predict properties on the Chemicalize site


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