2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-4H-chromen-4-one

• ChemBase ID: 128557
• Molecular Formular: C21H22O9
• Molecular Mass: 418.39398
• Monoisotopic Mass: 418.12638228
• SMILES: COc1c(cc(cc1)c1c(c(=O)c2c(o1)c(c(c(c2OC)OC)OC)OC)O)OC
• Canonical SMILES: COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1O)OC)OC
• InChI: InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3
• InChIKey: CCJBNIRSVUKABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-4H-chromen-4-one
• IUPAC Traditional name: natsudaidain
• Synonyms: Natsudaidain

Database IDs

• CAS Number: 35154-55-3
• PubChem SID: 162222864
• PubChem CID: 3084605
• Wikipedia Title: Natsudaidain

CALCULATED PROPERTIES

• Acid pKa: 8.6502075
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.7742261
• LogD (pH = 7.4): 1.7507912
• Log P: 1.7745332
• Molar Refractivity: 107.7178 cm^3
• Polarizability: 41.104424 Å^3
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true