(-)-Catechin gallate

C₂₂H₁₈O₁₀CAS 130405-40-2442.38 g/mol

Open in Covalent MOL file

Ester Ether Phenol

Properties

Molecular formula: C₂₂H₁₈O₁₀
Molar mass: 442.38 g/mol
Exact mass: 442.0900 Da
Melting point: 248–251 °C (decomposes)
logP: 2.53Crippen estimate
Polar surface area: 177.1 Å²
H-bond donors / acceptors: 7 / 10
Rotatable bonds: 3
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

130405-40-2

SMILES

O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1

InChIKey

LSHVYAFMTMFKBA-CTNGQTDRSA-N

InChI

InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2S-trans)-
(-)-Catechin 3-gallate
(-)-Catechin 3-O-gallate

Work with (-)-Catechin gallate

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.

Epicatechin gallate1257-08-5Diastereomer

Similar compounds

(-)-Gallocatechin gallate4233-96-988 % similar Tea extract84650-60-288 % similar Epigallocatechin gallate989-51-588 % similar Theaflavin 330462-35-268 % similar Theaflavin-3-gallate30462-34-163 % similar Theaflavin 3′-gallate28543-07-962 % similar Catechin154-23-457 % similar (-)-Catechol18829-70-457 % similar

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

Elsewhere

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