6-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 215153
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCCCCC(=O)O
• InChI: InChI=1S/C23H29NO7/c1-14-11-20(28)30-22-15-8-9-23(2,3)31-16(15)12-17(21(14)22)29-13-18(25)24-10-6-4-5-7-19(26)27/h11-12H,4-10,13H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: XREYPYVQKAPVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164271063
• PubChem CID: 16405785

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5790179
• LogD (pH = 7.4): -0.17292742
• Log P: 2.736532
• Molar Refractivity: 113.2691 cm^3
• Polarizability: 43.820175 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds