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

• ChemBase ID: 200722
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H25NO6/c1-5-6-7-17(21(25)26)23-20(24)9-16-12(3)15-8-14-11(2)13(4)28-18(14)10-19(15)29-22(16)27/h8,10,17H,5-7,9H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: MANXQZCGQHSQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256632
• PubChem CID: 3677596

CALCULATED PROPERTIES

• Acid pKa: 3.5569804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4130437
• LogD (pH = 7.4): -0.0076949717
• Log P: 3.3498785
• Molar Refractivity: 106.5095 cm^3
• Polarizability: 41.91164 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