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

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

  • Molecular FormulaC29H24O12
  • Average mass564.494 Da
  • Monoisotopic mass564.126770 Da
  • ChemSpider ID17216345
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

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

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 994.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.9±3.0 kJ/mol
Flash Point: 333.4±27.8 °C
Index of Refraction: 1.829
Molar Refractivity: 139.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 8.90
ACD/KOC (pH 5.5): 161.69
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.52
Polar Surface Area: 218 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 116.8±3.0 dyne/cm
Molar Volume: 317.6±3.0 cm3

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