2-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-3-en-1-yl acetate

• ChemBase ID: 305814
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)C(C(=C)C)COC(=O)C)OC
• Canonical SMILES: COc1ccc2c(c1C(C(=C)C)COC(=O)C)oc(=O)cc2
• InChI: InChI=1S/C17H18O5/c1-10(2)13(9-21-11(3)18)16-14(20-4)7-5-12-6-8-15(19)22-17(12)16/h5-8,13H,1,9H2,2-4H3
• InChIKey: KJRYZFDEVYMOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-3-en-1-yl acetate
• IUPAC Traditional name: 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-en-1-yl acetate
• Synonyms: Isomurralonginol acetate

Database IDs

• CAS Number: 139115-59-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.33704
• LogD (pH = 7.4): 2.33704
• Log P: 2.33704
• Molar Refractivity: 82.1329 cm^3
• Polarizability: 31.63997 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil