ChemSpider 2D Image | 2-[(1R)-1-(3-Benzoyl-6-{[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-anthraquinone | C44H46O9

2-[(1R)-1-(3-Benzoyl-6-{[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-anthraquinone

  • Molecular FormulaC44H46O9
  • Average mass718.831 Da
  • Monoisotopic mass718.314209 Da
  • ChemSpider ID552565

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(1R)-1-(3-Benzoyl-6-{[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-[(1R)-1-(3-Benzoyl-6-{[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-anthraquinone [ACD/IUPAC Name]
2-[(1R)-1-(3-Benzoyl-6-{[(2E)-3,7-diméthyl-2,6-octadién-1-yl]oxy}-2,4-dihydroxyphényl)-3-méthylbutyl]-1,8-dihydroxy-3-méthoxy-6-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 2-[(1R)-1-[3-benzoyl-6-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-2,4-dihydroxyphenyl]-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl- [ACD/Index Name]
{2-[1''-[11-Benzoyl-14-O-geranyl-12,16-dihydroxyphenyl]-3''-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione}
2-[1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthra-9,10-quinone
2-{1-[3-Benzoyl-6-(3,7-dimethyl-octa-2,6-dienyloxy)-2,4-dihydroxy-phenyl]-3-methyl-butyl}-1,8-dihydroxy-3-methoxy-6-methyl-anthraquinone
9,10-anthracenedione, 2-[1-[3-benzoyl-6-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-2,4-dihydroxyphenyl]-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-
cratoxyarborequinone A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 905.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.2±3.0 kJ/mol
Flash Point: 272.7±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 203.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 14.70
ACD/LogD (pH 5.5): 10.46
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9885583.00
ACD/LogD (pH 7.4): 7.92
ACD/BCF (pH 7.4): 138036.11
ACD/KOC (pH 7.4): 28293.36
Polar Surface Area: 151 Å2
Polarizability: 80.7±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 577.1±3.0 cm3

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