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

• ChemBase ID: 190897
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)CCCC)cc3)CCCC2
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H25NO6/c1-2-3-8-17(20(24)25)22-19(23)12-27-13-9-10-15-14-6-4-5-7-16(14)21(26)28-18(15)11-13/h9-11,17H,2-8,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: USWXBQDIDZVWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246807
• PubChem CID: 3377739

CALCULATED PROPERTIES

• Acid pKa: 3.4183645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0291662
• LogD (pH = 7.4): -0.29903227
• Log P: 3.099169
• Molar Refractivity: 101.1587 cm^3
• Polarizability: 39.516773 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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