5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 306226
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(cc2=O)Oc1ccc(cc1)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1CC=C(C)C)oc(cc2=O)Oc1ccc(cc1)O
• InChI: InChI=1S/C21H20O6/c1-12(2)4-9-15-18(25-3)10-16(23)20-17(24)11-19(27-21(15)20)26-14-7-5-13(22)6-8-14/h4-8,10-11,22-23H,9H2,1-3H3
• InChIKey: OBAJDLSUDKAJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxy-8-(3-methylbut-2-en-1-yl)chromen-4-one
• Synonyms: BBP03004

CALCULATED PROPERTIES

• Acid pKa: 7.2600613
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.2156596
• LogD (pH = 7.4): 4.849684
• Log P: 5.2230797
• Molar Refractivity: 111.4943 cm^3
• Polarizability: 38.577225 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder