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

• ChemBase ID: 214892
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H25NO7/c1-14-11-20(28)32-23-16-9-10-25(2,3)33-17(16)12-18(21(14)23)31-13-19(27)26-22(24(29)30)15-7-5-4-6-8-15/h4-8,11-12,22H,9-10,13H2,1-3H3,(H,26,27)(H,29,30)/t22-/m0/s1
• InChIKey: GHKUMLWXBYYVNR-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270802
• PubChem CID: 16405556

CALCULATED PROPERTIES

• Acid pKa: 3.009214
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8039784
• LogD (pH = 7.4): -0.21534449
• Log P: 3.25815
• Molar Refractivity: 118.9706 cm^3
• Polarizability: 46.02126 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds