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

• ChemBase ID: 205180
• Molecular Formular: C29H33NO6
• Molecular Mass: 491.57542
• Monoisotopic Mass: 491.23078778
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H33NO6/c1-2-3-9-23-16-27(31)36-26-17-24(14-15-25(23)26)35-28(32)22-12-10-20(11-13-22)18-30-29(33)34-19-21-7-5-4-6-8-21/h4-8,14-17,20,22H,2-3,9-13,18-19H2,1H3,(H,30,33)/t20-,22-
• InChIKey: BEZGOCXNVYFNMX-AQYVVDRMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261090
• PubChem CID: 3715034

CALCULATED PROPERTIES

• Acid pKa: 15.083672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.121247
• LogD (pH = 7.4): 6.121247
• Log P: 6.121247
• Molar Refractivity: 135.706 cm^3
• Polarizability: 52.989723 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds