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

• ChemBase ID: 207675
• Molecular Formular: C28H31NO7
• Molecular Mass: 493.54824
• Monoisotopic Mass: 493.21005234
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CCC(CC1)C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C28H31NO7/c1-28(2,3)36-27(33)29-16-17-9-11-19(12-10-17)26(32)34-20-13-21(30)25-22(31)15-23(35-24(25)14-20)18-7-5-4-6-8-18/h4-8,13-15,17,19,30H,9-12,16H2,1-3H3,(H,29,33)/t17-,19?
• InChIKey: WFOFORPOTPCAOD-VYOWRKJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263585
• PubChem CID: 6148332

CALCULATED PROPERTIES

• Acid pKa: 8.1216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.3470645
• LogD (pH = 7.4): 5.273281
• Log P: 5.3480926
• Molar Refractivity: 134.2175 cm^3
• Polarizability: 51.754704 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds