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

• ChemBase ID: 216783
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCCC(=O)O)C)c(co3)C)C
• Canonical SMILES: OC(=O)CCCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C20H21NO6/c1-10-7-14-18(19-17(10)11(2)9-26-19)12(3)13(20(25)27-14)8-15(22)21-6-4-5-16(23)24/h7,9H,4-6,8H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: OOSVCNDSOQJVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272693
• PubChem CID: 8016350

CALCULATED PROPERTIES

• Acid pKa: 3.7641218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47213173
• LogD (pH = 7.4): -1.0695051
• Log P: 2.2089884
• Molar Refractivity: 97.6355 cm^3
• Polarizability: 38.24297 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds