2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase ID: 207227
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6/c1-5-9-21(26(30)31)28-22(29)13-19-14(2)18-12-20-23(17-10-7-6-8-11-17)16(4)33-25(20)15(3)24(18)34-27(19)32/h6-8,10-12,21H,5,9,13H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: QPZDTKKDUPVARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC Traditional name: 2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164263137
• PubChem CID: 4353793

CALCULATED PROPERTIES

• Acid pKa: 3.49647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5574646
• LogD (pH = 7.4): 1.1760979
• Log P: 4.552535
• Molar Refractivity: 127.0447 cm^3
• Polarizability: 51.00096 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