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

• ChemBase ID: 205269
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCCC)CCC3
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H25NO6/c1-3-4-8-16(20(24)25)22-18(23)11-27-17-10-9-14-13-6-5-7-15(13)21(26)28-19(14)12(17)2/h9-10,16H,3-8,11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: OCTCTXWGCDTEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261179
• PubChem CID: 3826334

CALCULATED PROPERTIES

• Acid pKa: 3.5398593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2146987
• LogD (pH = 7.4): -0.19507332
• Log P: 3.1680217
• Molar Refractivity: 101.5989 cm^3
• Polarizability: 39.444477 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds