5,7-dimethoxy-8-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 304058
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1c(c(c2c(c1OC)ccc(=O)o2)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(OC)c2c(c1OCC=C(C)C)oc(=O)cc2
• InChI: InChI=1S/C16H18O5/c1-10(2)7-8-20-16-13(19-4)9-12(18-3)11-5-6-14(17)21-15(11)16/h5-7,9H,8H2,1-4H3
• InChIKey: BSOMOYSKROCRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-8-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 5,7-dimethoxy-8-[(3-methylbut-2-en-1-yl)oxy]chromen-2-one
• Synonyms: 5,7-Dimethoxy-8-prenyloxycoumarin; Artanin

Database IDs

• CAS Number: 96917-26-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.671592
• LogD (pH = 7.4): 2.671592
• Log P: 2.671592
• Molar Refractivity: 80.0564 cm^3
• Polarizability: 30.394386 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.