ChemSpider 2D Image | 3,4,5-Trihydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one | C29H24O12

3,4,5-Trihydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one

  • Molecular FormulaC29H24O12
  • Average mass564.494 Da
  • Monoisotopic mass564.126770 Da
  • ChemSpider ID4932464

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

3,4,5-Trihydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-on [German] [ACD/IUPAC Name]
3,4,5-Trihydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one [ACD/IUPAC Name]
3,4,5-Trihydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl)-6H-benzo[7]annulén-6-one [French] [ACD/IUPAC Name]
6H-Benzocyclohepten-6-one, 1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-8-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,5-trihydroxy- [ACD/Index Name]
Theaflavine

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1003.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.5±3.0 kJ/mol
Flash Point: 336.5±27.8 °C
Index of Refraction: 1.875
Molar Refractivity: 137.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 138.6±5.0 dyne/cm
Molar Volume: 301.0±5.0 cm3

Click to predict properties on the Chemicalize site


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