Theaflavin

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Properties Simple | Detailed

Formula C29H24O12
IUPAC Name 3,4,5-trihydroxy-1,8-bis[(2r,3r)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-6-one
Molecular Mass 564.494 g·mol−1
Heat of Formation -1705.7 ± 16.7 kJ·mol−1
Dipole Moment 6.22 ± 1.08 D
Volume 599.27 Å 3
Surface Area 500.0 Å 2
HOMO Energy -8.27 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
Synonyms
  • 1,8-bis((2r,3r)-3,5,7-trihydroxy-2h-1-benzopyran-2-yl)-3,4,6-trihydroxy-5h-benzocyclohepten-5-one
  • 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5h-benzocyclohepten-5-one
  • 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-trihydroxychroman-2-yl]benzo[7]annulen-6-one
  • 3,4,6-trihydroxy-1,8-bis[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-chromen-2-yl]-5h-benzo[7]annulen-5-one
  • 5h-benzocyclohepten-5-one, 1,8-bis((2r,3r)-3,5,7-trihydroxy-2h-1-benzopyran-2-yl)-3,4,6-trihydroxy-
  • 5h-benzocyclohepten-5-one, 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-3,4,6-trihydroxy-
  • sdccgmls-0066962.p001
  • theaflavine
CAS Number(s)
  • 4670-05-7
InChIKey IPMYMEWFZKHGAX-ZKSIBHASSA-N
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