chempirical

(+)-Catechin hydrate

C15H16O7CAS 88191-48-4308.29 g/mol

Open in Covalent MOL file
H2OOHOHOHOHOOH
AlcoholEtherPhenol

Properties

Molecular formula
C15H16O7
Molar mass
308.29 g/mol
Exact mass
308.0896 Da
logP
0.72Crippen estimate
Polar surface area
141.9 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. Search the SDS library

Identifiers

CAS number
88191-48-4
SMILES
O.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey
OFUMQWOJBVNKLR-NQQJLSKUSA-N
InChI
InChI=1S/C15H14O6.H2O/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;1H2/t13-,15+;/m0./s1

Weigh it out

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

Names and synonyms

5 names
  • 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, hydrate (1:1), (2R,3S)-
  • 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, monohydrate, (2R-trans)-
  • 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, monohydrate, (2R,3S)-
  • (+)-Catechin monohydrate
  • TCI-C 0958

Work with (+)-Catechin hydrate

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.

Catechin154-23-4Anhydrous Catechin7295-85-4Anhydrous Epicatechin490-46-0Anhydrous, diastereomer (-)-Catechol18829-70-4Anhydrous, enantiomer (+)-Epicatechin35323-91-2Anhydrous, diastereomer (+)-Catechin hydrate225937-10-0

Similar compounds

(-)-Gallocatechin3371-27-570 % similar Gallocatechol970-73-070 % similar Epigallocatechin970-74-170 % similar Procyanidin B120315-25-765 % similar Procyanidin B323567-23-965 % similar Procyanidin B229106-49-865 % similar Procyanidin C137064-30-564 % similar Epicatechin gallate1257-08-554 % similar

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

Same formula

4-Methylumbelliferyl β-D-xyloside6734-33-4 4-Methylumbelliferyl α-L-arabinopyranoside69414-26-2

Elsewhere

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