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

• ChemBase ID: 203952
• Molecular Formular: C29H33NO6
• Molecular Mass: 491.57542
• Monoisotopic Mass: 491.23078778
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C29H33NO6/c1-3-7-23-16-26(31)35-24-14-19(2)15-25(27(23)24)36-28(32)22-12-10-20(11-13-22)17-30-29(33)34-18-21-8-5-4-6-9-21/h4-6,8-9,14-16,20,22H,3,7,10-13,17-18H2,1-2H3,(H,30,33)/t20-,22-
• InChIKey: BTLSQERGIHDUNI-AQYVVDRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 7-methyl-2-oxo-4-propylchromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164259862
• PubChem CID: 3359178

CALCULATED PROPERTIES

• Acid pKa: 15.056313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1900992
• LogD (pH = 7.4): 6.1900992
• Log P: 6.1900992
• Molar Refractivity: 136.1462 cm^3
• Polarizability: 52.915676 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds