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

• ChemBase ID: 204268
• 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)NCCCCCC(=O)O
• Canonical SMILES: O=C(NCCCCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C25H31NO6/c1-15-16(9-10-22(27)26-11-7-5-6-8-23(28)29)24(30)32-21-13-20-18(12-17(15)21)19(14-31-20)25(2,3)4/h12-14H,5-11H2,1-4H3,(H,26,27)(H,28,29)
• InChIKey: MYCHBJAOQUEOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260178
• PubChem CID: 1768287

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2293148
• Log P: 4.060908
• Molar Refractivity: 120.022 cm^3
• Polarizability: 47.500984 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 4.4718714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9952283

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds