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

• ChemBase ID: 215280
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCC(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H27NO7/c1-4-13-10-19(27)29-21-14-7-8-22(2,3)30-15(14)11-16(20(13)21)28-12-17(24)23-9-5-6-18(25)26/h10-11H,4-9,12H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: RUNONZQVXQXFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271190
• PubChem CID: 7097209

CALCULATED PROPERTIES

• Acid pKa: 3.7486365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5401477
• LogD (pH = 7.4): -0.9932566
• Log P: 2.2919633
• Molar Refractivity: 108.6681 cm^3
• Polarizability: 41.989048 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds