Catechin

C15H14O6CAS 7295-85-4290.27 g/mol

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OHOHOHOHOOH
AlcoholEtherPhenol

Properties

Molecular formula
C15H14O6
Molar mass
290.27 g/mol
Exact mass
290.0790 Da
Melting point
212–216 °C
logP
1.55Crippen estimate
Polar surface area
110.4 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
1
Stereocentres
R, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
7295-85-4
SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey
PFTAWBLQPZVEMU-UYWMCZCJNA-N
InChI
InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/s2

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Names and synonyms

11 names
  • 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-rel-
  • Catechol, (±)-
  • 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, trans-(±)-
  • Rel-(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
  • Dl-Catechin
  • Dl-Catechol
  • (±)-Catechol
  • (±)-Catechin
  • rac-Catechin
  • Racemic catechin
  • 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, trans-

Work with Catechin

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.

(+)-Catechin hydrate88191-48-4Hydrate (+)-Catechin hydrate225937-10-0Hydrate (-)-Catechol18829-70-4Enantiomer Epicatechin490-46-0Diastereomer (+)-Epicatechin35323-91-2Diastereomer Catechin154-23-4

Similar compounds

(-)-Gallocatechin3371-27-574 % similar Gallocatechol970-73-074 % similar Epigallocatechin970-74-174 % similar Procyanidin B120315-25-769 % similar Procyanidin B323567-23-969 % similar Procyanidin B229106-49-869 % similar Procyanidin C137064-30-568 % similar Epicatechin gallate1257-08-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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