6-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 196793
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCCCCC(=O)O)CCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NCCCCCC(=O)O
• InChI: InChI=1S/C21H25NO6/c1-13-17(27-12-18(23)22-11-4-2-3-8-19(24)25)10-9-15-14-6-5-7-16(14)21(26)28-20(13)15/h9-10H,2-8,11-12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: LZQNPFFXZFYWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164252703
• PubChem CID: 1749622

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.444895
• LogD (pH = 7.4): -0.30705038
• Log P: 2.602409
• Molar Refractivity: 102.0354 cm^3
• Polarizability: 39.444477 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