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

• ChemBase ID: 199992
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C21H23NO6/c1-12-11-27-17-10-18-15(8-14(12)17)13(2)16(21(26)28-18)9-19(23)22-7-5-3-4-6-20(24)25/h8,10-11H,3-7,9H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: FINVULOFGDQRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255902
• PubChem CID: 1804616

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5741012
• LogD (pH = 7.4): -0.19766948
• Log P: 2.5847044
• Molar Refractivity: 101.7963 cm^3
• Polarizability: 40.15177 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