7-hydroxy-5-methoxy-4-methyl-6-[(2E)-3-methyl-6-(morpholin-4-yl)-6-oxohex-2-en-1-yl]-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 224928
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)N1CCOCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)N2CCOCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C21H27NO6/c1-13(5-7-17(23)22-8-10-27-11-9-22)4-6-15-19(24)18-16(12-28-21(18)25)14(2)20(15)26-3/h4,24H,5-12H2,1-3H3/b13-4+
• InChIKey: XRBCEKJGFJYNJE-YIXHJXPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-5-methoxy-4-methyl-6-[(2E)-3-methyl-6-(morpholin-4-yl)-6-oxohex-2-en-1-yl]-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 7-hydroxy-5-methoxy-4-methyl-6-[(2E)-3-methyl-6-(morpholin-4-yl)-6-oxohex-2-en-1-yl]-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164280838
• PubChem CID: 52905481

CALCULATED PROPERTIES

• Acid pKa: 9.758773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9494812
• LogD (pH = 7.4): 2.947625
• Log P: 2.9495065
• Molar Refractivity: 105.9235 cm^3
• Polarizability: 40.134464 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds