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

• ChemBase ID: 216556
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NC(C(=O)O)CCC)OC(CC1)(C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H29NO7/c1-6-7-15(21(26)27)24-18(25)11-29-17-10-16-14(8-9-23(4,5)31-16)20-19(17)12(2)13(3)22(28)30-20/h10,15H,6-9,11H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: ZUAVZPBNZGGECR-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]pentanoic acid
• IUPAC Traditional name: 2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164272466
• PubChem CID: 16406847

CALCULATED PROPERTIES

• Acid pKa: 3.0736334
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.85810405
• LogD (pH = 7.4): -0.21204498
• Log P: 3.2531264
• Molar Refractivity: 112.5887 cm^3
• Polarizability: 43.81992 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds