4-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 203985
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C23H27NO6/c1-12-14-9-16-17(23(3,4)5)11-29-20(16)13(2)21(14)30-22(28)15(12)10-18(25)24-8-6-7-19(26)27/h9,11H,6-8,10H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: DCSUCCHMWJMUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164259895
• PubChem CID: 1767434

CALCULATED PROPERTIES

• Acid pKa: 3.8173275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5551596
• LogD (pH = 7.4): -0.013716963
• Log P: 3.2406235
• Molar Refractivity: 111.2602 cm^3
• Polarizability: 43.749928 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