CAS 154-23-4|CAS 7295-85-4|D-CATECHIN|(+)-catechol|(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol|Dexcyanidanol|3,3',4',5,7–flavanpentol|Catechuic acid|(2R,3S)-Catechin|D-C...

General Information

Structure

Molecular Formula

C₁₅H₁₄O₆

Molecular Mass

290.26806

Exact Mass

290.07903817

Charge

InChI

InChI=1S/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+/m0/s1

InChIKey

PFTAWBLQPZVEMU-DZGCQCFKSA-N

Canonic Smiles

Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

9.004574

H Acceptors

H Donor

LogD (pH = 5.5)

1.7949721

LogD (pH = 7.4)

1.784451

Log P

1.795107

Molar Refractivity

73.9997

Polarizability

28.420568

Polar Surface Area

110.38

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

D-CATECHINDexcyanidanol3,3',4',5,7–flavanpentolCatechuic acid(2R,3S)-CatechinD-CatechinCyanidanolCatechinic acid(+)-catechinCatechinCianidolCianidanol2,3-trans-catechinCyanidolCatechinTeafuran 30A(+)-Cyanidanol(+)-Catechintrans-(+)-3,3',4',5,7-Flavanpentol(+)-Catechin(+)-CatecholNSC 2819(+)-Cyanidan-3-ol(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol(+)-CianidanolBiocatechin(+)-3-CyanidanolCatergenD-(+)-Catechin(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triolHB-MC-TS 35P 70A(+)-儿茶素(2R,3S)-(+)-CatechinTeafuran 30E(2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triolCatechin

IUPAC Traditional name

(+)-catechol

IUPAC name

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Names and Identifiers

Registration numbers

CAS Number

154-23-47295-85-4

Chemspider ID

8711

CHEMBL

251445