2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)hexanoic acid

• ChemBase ID: 216712
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(C(=O)O)CCCC)C)c(co3)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C22H25NO6/c1-5-6-7-15(21(25)26)23-17(24)9-14-13(4)19-16(29-22(14)27)8-11(2)18-12(3)10-28-20(18)19/h8,10,15H,5-7,9H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: RNKDIXHHQDECEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)hexanoic acid
• IUPAC Traditional name: 2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)hexanoic acid

Database IDs

• PubChem SID: 164272622
• PubChem CID: 16406945

CALCULATED PROPERTIES

• Acid pKa: 4.18394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3298416
• LogD (pH = 7.4): 0.61941916
• Log P: 3.6637385
• Molar Refractivity: 106.401 cm^3
• Polarizability: 41.91481 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds