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

• ChemBase ID: 205108
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(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)occ1C(C)(C)C
• InChI: InChI=1S/C24H29NO6/c1-6-7-8-18(22(27)28)25-21(26)10-15-13(2)14-9-16-17(24(3,4)5)12-30-19(16)11-20(14)31-23(15)29/h9,11-12,18H,6-8,10H2,1-5H3,(H,25,26)(H,27,28)
• InChIKey: VVJSGHRIWRRTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261018
• PubChem CID: 4562940

CALCULATED PROPERTIES

• Polarizability: 45.66228 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.552918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2412043
• LogD (pH = 7.4): 0.82305545
• Log P: 4.181952
• Molar Refractivity: 114.9845 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds