3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 196235
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CCCCCNC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H31NO6/c1-14-12-17(20-15(2)16(3)21(26)29-18(20)13-14)28-19(25)10-8-7-9-11-24-22(27)30-23(4,5)6/h12-13H,7-11H2,1-6H3,(H,24,27)
• InChIKey: FXKFISYMFMFRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164252145
• PubChem CID: 1800385

CALCULATED PROPERTIES

• Acid pKa: 15.226505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5817657
• LogD (pH = 7.4): 4.5817657
• Log P: 4.5817657
• Molar Refractivity: 113.2504 cm^3
• Polarizability: 44.073685 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds