chempirical

Tea extract

C22H18O11CAS 84650-60-2458.38 g/mol

Open in Covalent MOL file
OOHHOOHOHOHOOOHOHOH
EsterEtherPhenol

Properties

Molecular formula
C22H18O11
Molar mass
458.38 g/mol
Exact mass
458.0849 Da
logP
2.23Crippen estimate
Polar surface area
197.4 Ų
H-bond donors / acceptors
8 / 11
Rotatable bonds
3

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
84650-60-2
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChIKey
WMBWREPUVVBILR-UHFFFAOYSA-N
InChI
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2

Weigh it out

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Names and synonyms

5 names
  • Tea, ext.
  • Thea chinensis ext.
  • Tea (Camellia sinensis), ext.
  • Tea exts.
  • Camellia sinensis ext.

Work with Tea extract

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Epigallocatechin gallate989-51-5Defined stereoisomer (-)-Gallocatechin gallate4233-96-9Defined stereoisomer

Similar compounds

Epicatechin gallate1257-08-588 % similar (-)-Catechin gallate130405-40-288 % similar Theaflavin 330462-35-275 % similar Theaflavin-3-gallate30462-34-170 % similar Theaflavin 3′-gallate28543-07-968 % similar (-)-Gallocatechin3371-27-560 % similar Gallocatechol970-73-060 % similar Epigallocatechin970-74-160 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook