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

• ChemBase ID: 304524
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1(c(cc2c(c1)cc(c(=O)o2)CC=C(C)C)O)OC
• Canonical SMILES: COc1cc2cc(CC=C(C)C)c(=O)oc2cc1O
• InChI: InChI=1S/C15H16O4/c1-9(2)4-5-10-6-11-7-14(18-3)12(16)8-13(11)19-15(10)17/h4,6-8,16H,5H2,1-3H3
• InChIKey: LICOULHBERNBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)chromen-2-one
• Synonyms: 7-Hydroxy-6-methoxy-3-prenylcoumarin

Database IDs

• CAS Number: 299159-90-3

CALCULATED PROPERTIES

• Acid pKa: 8.235579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.932027
• LogD (pH = 7.4): 2.8740766
• Log P: 2.9328191
• Molar Refractivity: 73.5514 cm^3
• Polarizability: 27.788998 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder