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3'-O-Methylcatechin

CAT: 0572-TRC-M294510-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M294510-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60383-97-3
Synonyms
(2R,3S)-3,4-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol; (2R-trans)-3,4-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-2H-1-benzopyran-3,5,7-triol; 3'-O-Methyl-(+)-catechin; 3'-O-Methylcyanidanol;
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
COc1cc(ccc1O)[C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O
Molecular Formula
C16H16O6
Molecular Weight
304.29
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3'-O-Methylcatechin

(+)-catechin-3'-methyl ether is a member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables. It has a role as a plant metabolite. It is a catechin, a monomethoxybenzene and a polyphenol. It is functionally related to a (+)-catechin.

CAS Number60383-97-3
PubChem CID14332899
IUPAC Name(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular FormulaC16H16O6
Molecular Weight304.29
XLogP0.7
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity378
SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)O)O
InChI
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1
InChIKey
NJHJXXLBWQXMRO-XJKSGUPXSA-N
Chemical Structure
2D Structure
2D structure of 3'-O-Methylcatechin
CAS: 60383-97-3
CID: 14332899
Formula: C16H16O6
MW: 304.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.29
XLogP30.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass304.09468823
Monoisotopic Mass304.09468823
Topological Polar Surface Area99.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity378
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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