CAS 15345-89-8|4-methoxy-6-(2-phenylethenyl)-2H-pyran-2-one|4-methoxy-6-[(<i>E</i>)-2-phenylvinyl]-2-pyranone|desmethoxyyangonin|5,6-Dehydrokawain|Desmethoxyyangonin|4-methoxy-6-[(E)-2-phenylethenyl...

General Information

Structure

Molecular Formula

C₁₄H₁₂O₃

Molecular Mass

228.24328

Exact Mass

228.07864424

Charge

InChI

InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3

InChIKey

DKKJNZYHGRUXBS-UHFFFAOYSA-N

Canonic Smiles

COc1cc(/C=C/c2ccccc2)oc(=O)c1

Isomeric Smiles

O=c1oc(cc(OC)c1)/C=C/c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.63949

LogD (pH = 7.4)

2.63949

Log P

2.63949

Molar Refractivity

68.7407

Polarizability

25.136261

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

4-methoxy-6-(2-phenylethenyl)-2H-pyran-2-one 4-methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one

Synonyms

4-methoxy-6-[(E)-2-phenylvinyl]-2-pyranone5,6-DehydrokawainDesmethoxyyangonin4-Methoxy-6-[(1E)-2-phenylethenyl]-2H-pyran-2-one5,6-DehydrokavainDesmethoxy Yangonin(E)-4-Methoxy-6-styryl-2H-pyran-2-oneNSC 112161DemethoxyyangoninNSC 68686trans-5,6-DehydrokawainDesmethoxyyangonin5,6-Dehydrokawain

IUPAC Traditional name

desmethoxyyangonin

Names and Identifiers

Registration numbers

Wikipedia Title

CHEMBL

PubChem CID

CAS Number