7-methoxy-8-[(1E)-3-methoxy-3-methylbut-1-en-1-yl]-2H-chromen-2-one

• ChemBase ID: 305823
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)/C=C/C(C)(C)OC)OC
• Canonical SMILES: COC(/C=C/c1c(OC)ccc2c1oc(=O)cc2)(C)C
• InChI: InChI=1S/C16H18O4/c1-16(2,19-4)10-9-12-13(18-3)7-5-11-6-8-14(17)20-15(11)12/h5-10H,1-4H3/b10-9+
• InChIKey: PVBOJBJEDABADF-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-8-[(1E)-3-methoxy-3-methylbut-1-en-1-yl]-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-8-[(1E)-3-methoxy-3-methylbut-1-en-1-yl]chromen-2-one
• Synonyms: BBP02445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8085325
• LogD (pH = 7.4): 2.8085325
• Log P: 2.8085325
• Molar Refractivity: 78.9545 cm^3
• Polarizability: 29.789442 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder