2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one

• ChemBase ID: 304119
• Molecular Formular: C20H20O8
• Molecular Mass: 388.368
• Monoisotopic Mass: 388.1158176
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)OC)OC)O)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC
• InChI: InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3
• InChIKey: RIGYMJVFEJNCKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one
• IUPAC Traditional name: artemetin
• Synonyms: Artemisetin; Erianthin; Artemitin; Artemetin

Database IDs

• CAS Number: 479-90-3

CALCULATED PROPERTIES

• Acid pKa: 7.734576
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.5466378
• LogD (pH = 7.4): 2.3857896
• Log P: 2.5491378
• Molar Refractivity: 101.5235 cm^3
• Polarizability: 38.554314 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0