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

• ChemBase ID: 204311
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C25H31NO6/c1-6-7-8-19(23(28)29)26-22(27)10-9-15-14(2)16-11-17-18(25(3,4)5)13-31-20(17)12-21(16)32-24(15)30/h11-13,19H,6-10H2,1-5H3,(H,26,27)(H,28,29)
• InChIKey: MNUOTPFRDZAKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260221
• PubChem CID: 3821034

CALCULATED PROPERTIES

• Acid pKa: 3.5896842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7211823
• LogD (pH = 7.4): 1.2798985
• Log P: 4.6265206
• Molar Refractivity: 119.5855 cm^3
• Polarizability: 47.500984 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