(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(oxolan-2-ylmethyl)hex-4-enamide

• ChemBase ID: 224920
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCC1OCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCC2CCCO2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H31NO6/c1-14(8-10-19(25)24-12-16-6-5-11-29-16)7-9-17-21(27-3)15(2)18-13-30-23(26)20(18)22(17)28-4/h7,16H,5-6,8-13H2,1-4H3,(H,24,25)/b14-7+
• InChIKey: AUBBNHRLFNDEJS-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(oxolan-2-ylmethyl)hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(oxolan-2-ylmethyl)hex-4-enamide

Database IDs

• PubChem SID: 164280830
• PubChem CID: 52994425

CALCULATED PROPERTIES

• Acid pKa: 14.709787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8588123
• LogD (pH = 7.4): 2.858814
• Log P: 2.858814
• Molar Refractivity: 114.6893 cm^3
• Polarizability: 43.873283 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds