4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 305952
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: c1(c(c(c2c(c1)C(=O)OC2)OC)C)OCC=C(C)C
• Canonical SMILES: COc1c(C)c(OCC=C(C)C)cc2c1COC2=O
• InChI: InChI=1S/C15H18O4/c1-9(2)5-6-18-13-7-11-12(8-19-15(11)16)14(17-4)10(13)3/h5,7H,6,8H2,1-4H3
• InChIKey: BGCNHXQQGSIHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 4-methoxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-3H-2-benzofuran-1-one
• Synonyms: 3-Deoxyzinnolide

Database IDs

• CAS Number: 17811-32-4

CALCULATED PROPERTIES

• Acid pKa: 15.52005
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.087275
• LogD (pH = 7.4): 3.087275
• Log P: 3.087275
• Molar Refractivity: 73.7237 cm^3
• Polarizability: 27.945347 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder