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

• ChemBase ID: 215123
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H25NO7/c1-5-13(20(25)26)22-16(23)10-27-15-9-14-12(6-7-21(3,4)29-14)19-18(15)11(2)8-17(24)28-19/h8-9,13H,5-7,10H2,1-4H3,(H,22,23)(H,25,26)
• InChIKey: WVYRWOMIZDOVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271033
• PubChem CID: 16405759

CALCULATED PROPERTIES

• Acid pKa: 2.9862154
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.062115718
• LogD (pH = 7.4): -1.0631994
• Log P: 2.4130073
• Molar Refractivity: 103.6306 cm^3
• Polarizability: 40.1594 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