chempirical

Theaflavin

C29H24O12CAS 4670-05-7564.50 g/mol

Open in Covalent MOL file
OOHOHOOHOHOOHHOHOOHOH
AlcoholEtherPhenol

Properties

Molecular formula
C29H24O12
Molar mass
564.50 g/mol
Exact mass
564.1268 Da
Melting point
237–240 °C (decomposes)
logP
2.21Crippen estimate
Polar surface area
217.6 Ų
H-bond donors / acceptors
9 / 12
Rotatable bonds
2
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4670-05-7
SMILES
O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
InChIKey
IPMYMEWFZKHGAX-ZKSIBHASSA-N
InChI
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 5H-Benzocyclohepten-5-one, 1,8-bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-
  • Theaflavine
  • 5H-Benzocyclohepten-5-one, 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-
  • 5H-Benzocyclohepten-5-one, 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-, [2R-[2α(2R*,3R*),3α]]-
  • 1,8-Bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5H-benzocyclohepten-5-one
  • (-)-Theaflavin
  • Theaflavin 1
  • Xiayie

Work with Theaflavin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Theaflavin-3-gallate30462-34-177 % similar Theaflavin 3′-gallate28543-07-976 % similar (-)-Gallocatechin3371-27-569 % similar Gallocatechol970-73-069 % similar Epigallocatechin970-74-169 % similar Theaflavin 330462-35-267 % similar Catechin154-23-456 % similar (-)-Catechol18829-70-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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