(+)-Catechin hydrate

C15H16O7CAS 225937-10-0308.29 g/mol

Open in Covalent MOL file
OOHHOOHOHOHH2O
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
S, Rin 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
225937-10-0
SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O
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

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

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 hydrate88191-48-4

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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