(2S)-2-[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: 216573
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N[C@H](C(=O)O)C)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C25H25NO7/c1-14(24(29)30)26-20(27)13-31-19-12-18-16(9-10-25(2,3)33-18)23-22(19)17(11-21(28)32-23)15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,26,27)(H,29,30)/t14-/m0/s1
• InChIKey: GNGVBGZAPPIIBI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[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: (2S)-2-[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: 164272483
• PubChem CID: 16406860

CALCULATED PROPERTIES

• Acid pKa: 2.8876748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.46051794
• LogD (pH = 7.4): -0.46221384
• Log P: 3.024289
• Molar Refractivity: 128.3773 cm^3
• Polarizability: 46.016296 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