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

• ChemBase ID: 202004
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H25NO6/c1-4-5-6-17(21(25)26)23-20(24)8-7-14-13(3)16-9-15-12(2)11-28-18(15)10-19(16)29-22(14)27/h9-11,17H,4-8H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: VCMISQJOXUCMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257914
• PubChem CID: 5195199

CALCULATED PROPERTIES

• Acid pKa: 3.5904682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6903034
• LogD (pH = 7.4): 0.24853314
• Log P: 3.5948858
• Molar Refractivity: 105.9608 cm^3
• Polarizability: 41.988426 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