8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 206279
• Molecular Formular: C29H33NO6
• Molecular Mass: 491.57542
• Monoisotopic Mass: 491.23078778
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C([C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C29H33NO6/c1-18-24(15-14-22-23(16-25(31)35-26(18)22)20-8-6-5-7-9-20)34-27(32)21-12-10-19(11-13-21)17-30-28(33)36-29(2,3)4/h5-9,14-16,19,21H,10-13,17H2,1-4H3,(H,30,33)/t19-,21-
• InChIKey: QWADFNNXNMEPJP-XUTJKUGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262189
• PubChem CID: 1807324

CALCULATED PROPERTIES

• Acid pKa: 15.070508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7642527
• LogD (pH = 7.4): 5.7642527
• Log P: 5.7642527
• Molar Refractivity: 145.4079 cm^3
• Polarizability: 52.910934 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds