(4E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase ID: 224933
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1cc3c(OCO3)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccc3c(c2)OCO3)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H27NO7/c1-14(5-9-21(27)26-11-16-6-8-19-20(10-16)33-13-32-19)4-7-17-23(28)22-18(12-31-25(22)29)15(2)24(17)30-3/h4,6,8,10,28H,5,7,9,11-13H2,1-3H3,(H,26,27)/b14-4+
• InChIKey: BYXTWTBKTOOIJU-LNKIKWGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280843
• PubChem CID: 52905486

CALCULATED PROPERTIES

• Acid pKa: 9.758768
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.292013
• LogD (pH = 7.4): 4.290156
• Log P: 4.2920375
• Molar Refractivity: 122.3318 cm^3
• Polarizability: 46.695686 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds