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

• ChemBase ID: 197717
• Molecular Formular: C29H35NO6
• Molecular Mass: 493.5913
• Monoisotopic Mass: 493.24643785
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCCCCNC(=O)OC(C)(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H35NO6/c1-19-22-15-16-24(34-25(31)14-10-7-11-17-30-28(33)36-29(3,4)5)20(2)26(22)35-27(32)23(19)18-21-12-8-6-9-13-21/h6,8-9,12-13,15-16H,7,10-11,14,17-18H2,1-5H3,(H,30,33)
• InChIKey: UTRODXVITUCHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164253627
• PubChem CID: 4586127

CALCULATED PROPERTIES

• LogD (pH = 7.4): 6.1601386
• Log P: 6.1601386
• Molar Refractivity: 137.9464 cm^3
• Polarizability: 53.644238 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• Acid pKa: 15.211425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1601386

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds