6-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 191773
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NCCCCCC(=O)O)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCCc1c(=O)o2)NCCCCCC(=O)O
• InChI: InChI=1S/C22H27NO6/c1-14-11-17(28-13-19(24)23-10-6-2-3-9-20(25)26)21-15-7-4-5-8-16(15)22(27)29-18(21)12-14/h11-12H,2-10,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: DDAWHZJKCNHUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164247683
• PubChem CID: 3667991

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: 41.277405 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