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

• ChemBase ID: 201886
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C22H25NO6/c1-13-12-28-18-11-19-17(10-16(13)18)14(2)15(22(27)29-19)7-8-20(24)23-9-5-3-4-6-21(25)26/h10-12H,3-9H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: KPKDBTNUDXHPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257796
• PubChem CID: 1762456

CALCULATED PROPERTIES

• Acid pKa: 4.4718714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9635935
• LogD (pH = 7.4): 0.1976799
• Log P: 3.029273
• Molar Refractivity: 106.3973 cm^3
• Polarizability: 41.988426 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds