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

• ChemBase ID: 215338
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H29NO7/c1-5-6-7-15(22(27)28)24-18(25)12-29-17-11-16-14(8-9-23(3,4)31-16)21-20(17)13(2)10-19(26)30-21/h10-11,15H,5-9,12H2,1-4H3,(H,24,25)(H,27,28)
• InChIKey: IXLKGVOOSSZZHH-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]hexanoic acid
• IUPAC Traditional name: 2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164271248
• PubChem CID: 16405941

CALCULATED PROPERTIES

• Acid pKa: 3.1579406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.985444
• LogD (pH = 7.4): -0.15040833
• Log P: 3.3021445
• Molar Refractivity: 112.8326 cm^3
• Polarizability: 43.820175 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