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

• ChemBase ID: 216682
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NC(C(=O)O)CC)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C21H23NO6/c1-6-14(20(24)25)22-16(23)8-13-11(4)18-15(28-21(13)26)7-9(2)17-10(3)12(5)27-19(17)18/h7,14H,6,8H2,1-5H3,(H,22,23)(H,24,25)
• InChIKey: HUAXKTQWJRYZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272592
• PubChem CID: 16406928

CALCULATED PROPERTIES

• Acid pKa: 4.0456543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5084592
• LogD (pH = 7.4): -0.15813881
• Log P: 2.9741626
• Molar Refractivity: 102.3487 cm^3
• Polarizability: 40.00196 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds