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

• ChemBase ID: 199115
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C22H25NO6/c1-12-11-28-20-14(3)21-16(9-15(12)20)13(2)17(22(27)29-21)10-18(24)23-8-6-4-5-7-19(25)26/h9,11H,4-8,10H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: XUTSQALHFXZMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255025
• PubChem CID: 1754318

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0875227
• LogD (pH = 7.4): 0.3157519
• Log P: 3.098126
• Molar Refractivity: 106.8375 cm^3
• Polarizability: 41.91424 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds