6-methoxy-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 202869
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c12oc(=O)ccc2cc(c(c1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc2ccc(=O)oc2cc1OCC=C(C)C
• InChI: InChI=1S/C15H16O4/c1-10(2)6-7-18-14-9-12-11(8-13(14)17-3)4-5-15(16)19-12/h4-6,8-9H,7H2,1-3H3
• InChIKey: ZLPLFUBVEZVYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 6-methoxy-7-[(3-methylbut-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164258779
• PubChem CID: 1764914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8292632
• LogD (pH = 7.4): 2.8292632
• Log P: 2.8292632
• Molar Refractivity: 73.5932 cm^3
• Polarizability: 27.860037 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds