2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 306248
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(ccc2c(c1CC=C(C)C)oc(cc2=O)c1cc(c(cc1)O)O)O
• Canonical SMILES: CC(=CCc1c(O)ccc2c1oc(cc2=O)c1ccc(c(c1)O)O)C
• InChI: InChI=1S/C20H18O5/c1-11(2)3-5-13-15(21)8-6-14-17(23)10-19(25-20(13)14)12-4-7-16(22)18(24)9-12/h3-4,6-10,21-22,24H,5H2,1-2H3
• InChIKey: MXLIDQIPMAHDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)chromen-4-one
• Synonyms: Corylifol C

Database IDs

• CAS Number: 775351-91-2

CALCULATED PROPERTIES

• Log P: 3.7852561
• Molar Refractivity: 97.1567 cm^3
• Polarizability: 36.044434 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.3143215
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7237346
• LogD (pH = 7.4): 2.6820786

PROPERTIES

Physical Property

• Apperance: Yellow powder