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

• ChemBase ID: 216469
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NC(C(=O)O)CC)OC(CC1)(C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H27NO7/c1-6-14(20(25)26)23-17(24)10-28-16-9-15-13(7-8-22(4,5)30-15)19-18(16)11(2)12(3)21(27)29-19/h9,14H,6-8,10H2,1-5H3,(H,23,24)(H,25,26)
• InChIKey: HCJRVQNWVVWFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272379
• PubChem CID: 16406793

CALCULATED PROPERTIES

• Acid pKa: 2.9841442
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.33155265
• LogD (pH = 7.4): -0.6678873
• Log P: 2.8085577
• Molar Refractivity: 107.9877 cm^3
• Polarizability: 41.988934 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