8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 195375
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)CCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO6/c1-18-22(32-23(29)13-9-6-10-16-28-26(31)34-27(2,3)4)15-14-20-21(17-24(30)33-25(18)20)19-11-7-5-8-12-19/h5,7-8,11-12,14-15,17H,6,9-10,13,16H2,1-4H3,(H,28,31)
• InChIKey: BXXVXEKHNMCVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164251285
• PubChem CID: 1748841

CALCULATED PROPERTIES

• Acid pKa: 15.202487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3200192
• LogD (pH = 7.4): 5.3200192
• Log P: 5.3200192
• Molar Refractivity: 138.164 cm^3
• Polarizability: 49.95741 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds