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

• ChemBase ID: 205194
• Molecular Formular: C32H31NO7
• Molecular Mass: 541.59104
• Monoisotopic Mass: 541.21005234
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@H]1CC[C@H](CNC(=O)OCc3ccccc3)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H31NO7/c1-37-25-13-11-23(12-14-25)28-18-30(34)40-29-17-26(15-16-27(28)29)39-31(35)24-9-7-21(8-10-24)19-33-32(36)38-20-22-5-3-2-4-6-22/h2-6,11-18,21,24H,7-10,19-20H2,1H3,(H,33,36)/t21-,24-
• InChIKey: LTPQXYJRJSLYTL-SAIGFBBZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261104
• PubChem CID: 4220854

CALCULATED PROPERTIES

• Acid pKa: 15.074824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7636733
• LogD (pH = 7.4): 5.7636733
• Log P: 5.7636733
• Molar Refractivity: 157.6369 cm^3
• Polarizability: 57.72764 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds