4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 198234
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C25H27NO6/c1-17-15-23(28)32-24-18(2)21(13-12-20(17)24)31-22(27)11-7-4-8-14-26-25(29)30-16-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15H,4,7-8,11,14,16H2,1-2H3,(H,26,29)
• InChIKey: ASGRJLVJPJQWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164254144
• PubChem CID: 1752745

CALCULATED PROPERTIES

• Acid pKa: 15.179204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.856729
• LogD (pH = 7.4): 4.856729
• Log P: 4.856729
• Molar Refractivity: 119.7003 cm^3
• Polarizability: 46.28531 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds