5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)-4-phenyl-2H-chromen-2-one

• ChemBase ID: 306361
• Molecular Formular: C24H24O5
• Molecular Mass: 392.44436
• Monoisotopic Mass: 392.16237387
• SMILES: c1(c(c(c2c(c1O)c(cc(=O)o2)c1ccccc1)CC=C(C)C)O)C(=O)C(C)C
• Canonical SMILES: CC(=CCc1c(O)c(C(=O)C(C)C)c(c2c1oc(=O)cc2c1ccccc1)O)C
• InChI: InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3
• InChIKey: IWUNXYBEJCJQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: mesuol
• Synonyms: Mesuol

Database IDs

• CAS Number: 16981-20-7

CALCULATED PROPERTIES

• Acid pKa: 6.954901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.4242845
• LogD (pH = 7.4): 5.8150725
• Log P: 6.439164
• Molar Refractivity: 122.9101 cm^3
• Polarizability: 42.875343 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder