2-oxo-3-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 205483
• Molecular Formular: C31H29NO6
• Molecular Mass: 511.56506
• Monoisotopic Mass: 511.19948765
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc3ccccc3)CC1)cc2)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C31H29NO6/c33-29(24-13-11-21(12-14-24)19-32-31(35)36-20-22-7-3-1-4-8-22)37-26-16-15-25-17-27(23-9-5-2-6-10-23)30(34)38-28(25)18-26/h1-10,15-18,21,24H,11-14,19-20H2,(H,32,35)/t21-,24-
• InChIKey: QLLYHUJKRPXZKZ-SAIGFBBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 2-oxo-3-phenylchromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164261393
• PubChem CID: 3621726

CALCULATED PROPERTIES

• Acid pKa: 15.084305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.156234
• LogD (pH = 7.4): 6.156234
• Log P: 6.156234
• Molar Refractivity: 142.0731 cm^3
• Polarizability: 55.277557 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds