6-oxo-6H-benzo[c]chromen-3-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 205494
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C26H29NO6/c1-26(2,3)33-25(30)27-15-16-8-10-17(11-9-16)23(28)31-18-12-13-20-19-6-4-5-7-21(19)24(29)32-22(20)14-18/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H,27,30)/t16-,17-
• InChIKey: VZIGTKHTWHCUIU-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164261404
• PubChem CID: 5170194

CALCULATED PROPERTIES

• Acid pKa: 15.113578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9596004
• LogD (pH = 7.4): 4.9596004
• Log P: 4.9596004
• Molar Refractivity: 122.2045 cm^3
• Polarizability: 48.96232 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds