2-{2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase ID: 216564
• Molecular Formular: C26H26N2O8
• Molecular Mass: 494.49324
• Monoisotopic Mass: 494.1689158
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCC(=O)NCC(=O)O)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C26H26N2O8/c1-26(2)9-8-16-18(36-26)11-19(34-14-21(30)27-12-20(29)28-13-22(31)32)24-17(10-23(33)35-25(16)24)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
• InChIKey: WNZNOQQTAVJZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164272474
• PubChem CID: 16406853

CALCULATED PROPERTIES

• Acid pKa: 3.3148985
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.81846595
• LogD (pH = 7.4): -2.0726693
• Log P: 1.3502413
• Molar Refractivity: 136.6869 cm^3
• Polarizability: 49.117817 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds