5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one

• ChemBase ID: 127853
• Molecular Formular: C18H16O8
• Molecular Mass: 360.31484
• Monoisotopic Mass: 360.08451747
• SMILES: O=c1c2c(O)c(OC)c(O)cc2occ1c1cc(O)c(OC)c(OC)c1
• Canonical SMILES: COc1cc(cc(c1OC)O)c1coc2c(c1=O)c(O)c(c(c2)O)OC
• InChI: InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3
• InChIKey: TUGWPJJTQNLKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one
• IUPAC Traditional name: irigenin
• Synonyms: Irigenin

Database IDs

• CAS Number: 548-76-5
• PubChem SID: 162222170
• PubChem CID: 5464170
• Chemspider ID: 4576563
• Wikipedia Title: Irigenin

CALCULATED PROPERTIES

• Acid pKa: 7.1224804
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.5937023
• LogD (pH = 7.4): 2.1436675
• Log P: 2.6038587
• Molar Refractivity: 91.0725 cm^3
• Polarizability: 34.753017 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true