ChemSpider 2D Image | CHALCOMORACIN | C39H36O9

CHALCOMORACIN

  • Molecular FormulaC39H36O9
  • Average mass648.698 Da
  • Monoisotopic mass648.235962 Da
  • ChemSpider ID10219089
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(1R,2S,6S)-2-[2,6-Dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methanon [German] [ACD/IUPAC Name]
[(1R,2S,6S)-2-[2,6-Dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methanone [ACD/IUPAC Name]
[(1R,2S,6S)-2-[2,6-Dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phényl]-6-(2,4-dihydroxyphényl)-4-méthyl-3-cyclohexén-1-yl][2,4-dihydroxy-3-(3-méthyl-2-butén-1-yl)phényl]méthanone [French] [ACD/IUPAC Name]
CHALCOMORACIN
Methanone, [(1R,2S,6S)-2-[2,6-dihydroxy-4-(6-hydroxy-2-benzofuranyl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 836.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.7±3.0 kJ/mol
Flash Point: 459.6±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 181.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 7.84
ACD/LogD (pH 5.5): 7.31
ACD/BCF (pH 5.5): 210994.30
ACD/KOC (pH 5.5): 225005.38
ACD/LogD (pH 7.4): 7.18
ACD/BCF (pH 7.4): 158664.92
ACD/KOC (pH 7.4): 169201.06
Polar Surface Area: 172 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 470.1±3.0 cm3

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