Theaflavin

CAS Registry Number®

4670-05-7
No image available.

CAS Name

Theaflavin

Molecular Formula

C29H24O12

Molecular Mass

564.49

Cite this Page

Theaflavin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=4670-05-7 (retrieved 2024-04-25) (CAS RN: 4670-05-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    237-240 °C (decomp)

Source(s)

Other Names and Identifiers

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

InChIKey

InChIKey=IPMYMEWFZKHGAX-ZKSIBHASSA-N

SMILES

OC1=C2C(=C(C=C1O)[C@H]3OC=4C(C[C@H]3O)=C(O)C=C(O)C4)C=C(C=C(O)C2=O)[C@H]5OC=6C(C[C@H]5O)=C(O)C=C(O)C6

Canonical SMILES

O=C1C(O)=CC(=CC=2C1=C(O)C(O)=CC2C3OC=4C=C(O)C=C(O)C4CC3O)C5OC=6C=C(O)C=C(O)C6CC5O

Other Names for this Substance

  • 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-
  • Theaflavin
  • 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]]-

View All

Deleted or Replaced CAS Registry Numbers

131486-05-0, 47826-45-9

CAS INSIGHTSTM
Insights teaser
Insights teaser
Insights teaser
Insights teaser