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

• ChemBase ID: 203318
• Molecular Formular: C33H33NO6
• Molecular Mass: 539.61822
• Monoisotopic Mass: 539.23078778
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C1CC[C@H](CNC(=O)OCc2ccccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CCC(CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C33H33NO6/c1-22-28-17-16-27(19-30(28)40-32(36)29(22)18-23-8-4-2-5-9-23)39-31(35)26-14-12-24(13-15-26)20-34-33(37)38-21-25-10-6-3-7-11-25/h2-11,16-17,19,24,26H,12-15,18,20-21H2,1H3,(H,34,37)/t24-,26?
• InChIKey: LPOGWNVBPXXIBC-KFDSANTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164259228
• PubChem CID: 3835256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.7614636
• LogD (pH = 7.4): 6.7614636
• Log P: 6.7614636
• Molar Refractivity: 150.9561 cm^3
• Polarizability: 58.8942 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 15.082362

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds