methyl 2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]acetate

• ChemBase ID: 224989
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCC(=O)OC)\C)OC)C)COC2=O
• Canonical SMILES: COC(=O)CNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)/C
• InChI: InChI=1S/C20H25NO7/c1-11(6-8-15(22)21-9-16(23)26-3)5-7-13-18(24)17-14(10-28-20(17)25)12(2)19(13)27-4/h5,24H,6-10H2,1-4H3,(H,21,22)/b11-5+
• InChIKey: KQRHXJLBAGJUFU-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]acetate
• IUPAC Traditional name: methyl 2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamido]acetate

Database IDs

• PubChem SID: 164280899
• PubChem CID: 52905544

CALCULATED PROPERTIES

• Acid pKa: 9.7562065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5681841
• LogD (pH = 7.4): 2.5663166
• Log P: 2.5682082
• Molar Refractivity: 102.806 cm^3
• Polarizability: 39.135715 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds