6-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)hexanoic acid

• ChemBase ID: 216258
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCCCNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C23H27NO6/c1-12-10-17-21(22-20(12)13(2)15(4)29-22)14(3)16(23(28)30-17)11-18(25)24-9-7-5-6-8-19(26)27/h10H,5-9,11H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: GCQHVHBVACGAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)hexanoic acid
• IUPAC Traditional name: 6-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)hexanoic acid

Database IDs

• PubChem SID: 164272168
• PubChem CID: 8015962

CALCULATED PROPERTIES

• Acid pKa: 4.5326757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2870839
• LogD (pH = 7.4): 0.5153132
• Log P: 3.297687
• Molar Refractivity: 111.9872 cm^3
• Polarizability: 43.674976 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds