methyl 2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-4,5-dimethoxybenzoate

• ChemBase ID: 216658
• Molecular Formular: C23H25NO9
• Molecular Mass: 459.4459
• Monoisotopic Mass: 459.15293139
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1c(cc(c(c1)OC)OC)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)OC
• InChI: InChI=1S/C23H25NO9/c1-23(2)10-16(26)21-15(25)6-12(7-19(21)33-23)32-11-20(27)24-14-9-18(30-4)17(29-3)8-13(14)22(28)31-5/h6-9,25H,10-11H2,1-5H3,(H,24,27)
• InChIKey: IQDSHROVVRLPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}-4,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164272568
• PubChem CID: 16406914

CALCULATED PROPERTIES

• Acid pKa: 9.867657
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.44788
• LogD (pH = 7.4): 3.4464345
• Log P: 3.4478986
• Molar Refractivity: 117.879 cm^3
• Polarizability: 44.8865 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds