ChemSpider 2D Image | [(3R,4S)-3,8-Dihydroxy-6-methoxy-4,5-dimethyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]methyl 1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate | C29H24O12

[(3R,4S)-3,8-Dihydroxy-6-methoxy-4,5-dimethyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]methyl 1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate

  • Molecular FormulaC29H24O12
  • Average mass564.494 Da
  • Monoisotopic mass564.126770 Da
  • ChemSpider ID90657990

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(3R,4S)-3,8-Dihydroxy-6-methoxy-4,5-dimethyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]methyl 1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate [ACD/IUPAC Name]
[(3R,4S)-3,8-Dihydroxy-6-methoxy-4,5-dimethyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]methyl-1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydro-2-anthracencarboxylat [German] [ACD/IUPAC Name]
1,6,8-Trihydroxy-3-méthyl-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylate de [(3R,4S)-3,8-dihydroxy-6-méthoxy-4,5-diméthyl-1-oxo-3,4-dihydro-1H-isochromén-3-yl]méthyle [French] [ACD/IUPAC Name]
2-Anthracenecarboxylic acid, 9,10-dihydro-1,6,8-trihydroxy-3-methyl-9,10-dioxo-, [(3R,4S)-3,4-dihydro-3,8-dihydroxy-6-methoxy-4,5-dimethyl-1-oxo-1H-2-benzopyran-3-yl]methyl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 909.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 304.2±27.8 °C
Index of Refraction: 1.691
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 1328.14
ACD/KOC (pH 5.5): 2790.77
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 6.03
Polar Surface Area: 197 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 362.5±3.0 cm3

Click to predict properties on the Chemicalize site


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