6-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 192979
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCCCCC(=O)O)CCCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCCC1)NCCCCCC(=O)O
• InChI: InChI=1S/C22H27NO6/c1-14-18(28-13-19(24)23-12-6-2-3-9-20(25)26)11-10-16-15-7-4-5-8-17(15)22(27)29-21(14)16/h10-11H,2-9,12-13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: LDGUFQFNOXIMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164248889
• PubChem CID: 1792411

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8894637
• LogD (pH = 7.4): 0.13751829
• Log P: 3.0469775
• Molar Refractivity: 106.6364 cm^3
• Polarizability: 41.277332 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds