6-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid

• ChemBase ID: 206156
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCCCCCC(=O)O
• InChI: InChI=1S/C25H31NO6/c1-14-16-11-18-19(25(3,4)5)13-31-22(18)15(2)23(16)32-24(30)17(14)12-20(27)26-10-8-6-7-9-21(28)29/h11,13H,6-10,12H2,1-5H3,(H,26,27)(H,28,29)
• InChIKey: XWYMYMZNIORHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid
• IUPAC Traditional name: 6-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)hexanoic acid

Database IDs

• PubChem SID: 164262066
• PubChem CID: 1806968

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1191576
• LogD (pH = 7.4): 1.3473868
• Log P: 4.1297607
• Molar Refractivity: 120.4622 cm^3
• Polarizability: 47.4262 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