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

• ChemBase ID: 189230
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCCCCCC(=O)O)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCCCCCC(=O)O
• InChI: InChI=1S/C21H25NO6/c23-19(22-11-5-1-2-8-20(24)25)13-27-14-9-10-16-15-6-3-4-7-17(15)21(26)28-18(16)12-14/h9-10,12H,1-8,11,13H2,(H,22,23)(H,24,25)
• InChIKey: QJVPSVWEEYOROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245140
• PubChem CID: 1789560

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3760422
• LogD (pH = 7.4): -0.3759031
• Log P: 2.5335562
• Molar Refractivity: 101.5952 cm^3
• Polarizability: 39.516773 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