ChemSpider 2D Image | 5-[(2R,3S)-8-Formyl-5,7-dihydroxy-3-isopropyl-6-(3-methylbutanoyl)-3,4-dihydro-2H-chromen-2-yl]-2,4,6-trihydroxyisophthalaldehyde | C26H28O10

5-[(2R,3S)-8-Formyl-5,7-dihydroxy-3-isopropyl-6-(3-methylbutanoyl)-3,4-dihydro-2H-chromen-2-yl]-2,4,6-trihydroxyisophthalaldehyde

  • Molecular FormulaC26H28O10
  • Average mass500.495 Da
  • Monoisotopic mass500.168243 Da
  • ChemSpider ID9389261

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-Benzenedicarboxaldehyde, 5-[(2R,3S)-8-formyl-3,4-dihydro-5,7-dihydroxy-3-(1-methylethyl)-6-(3-methyl-1-oxobutyl)-2H-1-benzopyran-2-yl]-2,4,6-trihydroxy- [ACD/Index Name]
5-[(2R,3S)-8-Formyl-5,7-dihydroxy-3-isopropyl-6-(3-méthylbutanoyl)-3,4-dihydro-2H-chromén-2-yl]-2,4,6-trihydroxyisophtalaldéhyde [French] [ACD/IUPAC Name]
5-[(2R,3S)-8-Formyl-5,7-dihydroxy-3-isopropyl-6-(3-methylbutanoyl)-3,4-dihydro-2H-chromen-2-yl]-2,4,6-trihydroxyisophthalaldehyd [German] [ACD/IUPAC Name]
5-[(2R,3S)-8-Formyl-5,7-dihydroxy-3-isopropyl-6-(3-methylbutanoyl)-3,4-dihydro-2H-chromen-2-yl]-2,4,6-trihydroxyisophthalaldehyde [ACD/IUPAC Name]
grandinal

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

Density: 1.4±0.1 g/cm3
Boiling Point: 546.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 174.0±23.6 °C
Index of Refraction: 1.672
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 9.46
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 21998.98
ACD/KOC (pH 5.5): 18292.01
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 179 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 352.2±3.0 cm3

Click to predict properties on the Chemicalize site


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