Found 3 results

Search term: MF = 'C_{44}H_{44}O_{9}'
ChemSpider 2D Image | [(1R,2S,6S)-2-{2,6-Dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuran-1-yl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methanon e | C44H44O9

[(1R,2S,6S)-2-{2,6-Dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuran-1-yl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methanon e

  • Molecular FormulaC44H44O9
  • Average mass716.815 Da
  • Monoisotopic mass716.298523 Da
  • ChemSpider ID57439627

  • 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-7-(3-methyl-2-buten-1-yl)-2-benzofuran-1-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-7-(3-methyl-2-buten-1-yl)-2-benzofuran-1-yl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methanon e [ACD/IUPAC Name]
[(1R,2S,6S)-2-{2,6-Dihydroxy-4-[6-hydroxy-7-(3-méthyl-2-butén-1-yl)-2-benzofuran-1-yl]phényl}-6-(2,4-dihydroxyphényl)-4-méthyl-3-cyclohexén-1-yl][2,4-dihydroxy-3-(3-méthyl-2-butén-1-yl)phényl]méthanon e [French] [ACD/IUPAC Name]
Methanone, [(1R,2S,6S)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-1-isobenzofuranyl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phen yl]- [ACD/Index Name]
METHANONE,[(1R,2S,6S)-2-[2,6-DIHYDROXY-4-[6-HYDROXY-7-(3-METHYL-2-BUTEN-1-YL)-2-BENZOFURANYL]PHENYL]-6-(2,4-DIHYDROXYPHENYL)-4-METHYL-3-CYCLOHEXEN-1-YL][2,4-DIHYDROXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 942.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.9±3.0 kJ/mol
Flash Point: 523.9±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 205.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 8.81
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1482565.25
ACD/LogD (pH 7.4): 8.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1116731.63
Polar Surface Area: 172 Å2
Polarizability: 81.3±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 545.8±3.0 cm3

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