3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 125535
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1c(cc(cc1)O)O)OC)C
• Canonical SMILES: COc1cc2occ(c(=O)c2c(c1CC=C(C)C)O)c1ccc(cc1O)O
• InChI: InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3
• InChIKey: AZPLXDBZIQMMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7-O-methylluteone
• Synonyms: 7-O-Methylluteone

Database IDs

• CAS Number: 122290-50-0
• PubChem SID: 162219885
• PubChem CID: 441251
• Wikipedia Title: 7-O-Methylluteone

CALCULATED PROPERTIES

• Acid pKa: 8.120919
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.646737
• LogD (pH = 7.4): 4.5695963
• Log P: 4.647768
• Molar Refractivity: 102.3889 cm^3
• Polarizability: 38.57696 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true