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

• ChemBase ID: 216331
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCCC(=O)O)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C25H25NO7/c1-25(2)10-8-16-18(33-25)13-19(31-14-20(27)26-11-9-21(28)29)23-17(12-22(30)32-24(16)23)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: LETBSKWHDVYZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272241
• PubChem CID: 16406714

CALCULATED PROPERTIES

• Acid pKa: 3.4887347
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.69003505
• LogD (pH = 7.4): -0.68618184
• Log P: 2.6925373
• Molar Refractivity: 128.5828 cm^3
• Polarizability: 46.016296 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds