5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxy-4H-chromen-4-one

• ChemBase ID: 306025
• Molecular Formular: C22H24O8
• Molecular Mass: 416.42116
• Monoisotopic Mass: 416.14711773
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)O)CCC(C)CO)O)OC)O
• Canonical SMILES: OCC(CCc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C
• InChI: InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3
• InChIKey: VLVYYPSDJMDDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxychromen-4-one
• Synonyms: Aliarin

Database IDs

• CAS Number: 84294-77-9

CALCULATED PROPERTIES

• Acid pKa: 6.9064417
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 3.1738508
• LogD (pH = 7.4): 2.5491393
• Log P: 3.1904426
• Molar Refractivity: 111.3402 cm^3
• Polarizability: 41.948765 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder