ChemSpider 2D Image | Methyl 2-[(2E)-2-butenoyl]-2,3,4-trihydroxy-7-methyl-1-{[4-(1-octen-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}octahydro-1H-indene-5-carboxylate | C29H39NO9

Methyl 2-[(2E)-2-butenoyl]-2,3,4-trihydroxy-7-methyl-1-{[4-(1-octen-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}octahydro-1H-indene-5-carboxylate

  • Molecular FormulaC29H39NO9
  • Average mass545.621 Da
  • Monoisotopic mass545.262512 Da
  • ChemSpider ID9679681

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indene-5-carboxylic acid, 1-[[4-(1-ethenylhexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrol-3-yl]carbonyl]octahydro-2,3,4-trihydroxy-7-methyl-2-[(2E)-1-oxo-2-buten-1-yl]-, methyl ester [ACD/Index Name]
2-[(2E)-2-Butenoyl]-2,3,4-trihydroxy-7-méthyl-1-{[4-(1-octén-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}octahydro-1H-indène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-[(2E)-2-butenoyl]-2,3,4-trihydroxy-7-methyl-1-{[4-(1-octen-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}octahydro-1H-indene-5-carboxylate [ACD/IUPAC Name]
Methyl-2-[(2E)-2-butenoyl]-2,3,4-trihydroxy-7-methyl-1-{[4-(1-octen-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}octahydro-1H-inden-5-carboxylat [German] [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: 714.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.3±6.0 kJ/mol
Flash Point: 385.7±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 139.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.03
ACD/KOC (pH 5.5): 1130.29
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 37.88
ACD/KOC (pH 7.4): 326.72
Polar Surface Area: 167 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 429.6±3.0 cm3

Click to predict properties on the Chemicalize site


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