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

• ChemBase ID: 207638
• Molecular Formular: C31H29NO7
• Molecular Mass: 527.56446
• Monoisotopic Mass: 527.19440227
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CCC(CC1)C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C31H29NO7/c33-25-15-24(16-28-29(25)26(34)17-27(39-28)22-9-5-2-6-10-22)38-30(35)23-13-11-20(12-14-23)18-32-31(36)37-19-21-7-3-1-4-8-21/h1-10,15-17,20,23,33H,11-14,18-19H2,(H,32,36)/t20-,23?
• InChIKey: JSVVVFVSTMDBEL-FDBFYXBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164263548
• PubChem CID: 5926097

CALCULATED PROPERTIES

• Acid pKa: 8.1216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.017578
• LogD (pH = 7.4): 5.9437947
• Log P: 6.018606
• Molar Refractivity: 145.0245 cm^3
• Polarizability: 55.805378 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds