ChemSpider 2D Image | Theaflavin | C29H24O12

Theaflavin

  • Molecular FormulaC29H24O12
  • Average mass564.494 Da
  • Monoisotopic mass564.126770 Da
  • ChemSpider ID102754

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

1IA46M0D13
3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-2-chromanyl]-6-benzo[7]annulenone
3,4,5-Trihydroxy-1,8-bis[(2R,3R)-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-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one [ACD/IUPAC Name]
3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]-6H-benzo[7]annulén-6-one [French] [ACD/IUPAC Name]
3,4,6-Trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-5H-benzocyclohepten-5-one
4670-05-7 [RN]
6H-Benzocyclohepten-6-one, 1,8-bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,5-trihydroxy- [ACD/Index Name]
MFCD03427500 [MDL number]
TF1
More...

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

AIDS051702 [DBID]
AIDS-051702 [DBID]
DivK1c_006392 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
KBio1_001336 [DBID]
KBio2_001007 [DBID]
KBio2_003575 [DBID]
KBio2_006143 [DBID]
KBio3_001675 [DBID]
KBioGR_002095 [DBID]
More...

    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


    Advertisement