3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 197040
• Molecular Formular: C32H33NO6
• Molecular Mass: 527.60752
• Monoisotopic Mass: 527.23078778
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC)C)Cc1ccccc1
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H33NO6/c1-4-5-16-27(33-32(36)37-20-24-14-10-7-11-15-24)31(35)38-28-18-17-25-21(2)26(19-23-12-8-6-9-13-23)30(34)39-29(25)22(28)3/h6-15,17-18,27H,4-5,16,19-20H2,1-3H3,(H,33,36)
• InChIKey: QPNZTMIREAYRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164252950
• PubChem CID: 3847153

CALCULATED PROPERTIES

• Acid pKa: 13.043737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.3962646
• LogD (pH = 7.4): 7.3962636
• Log P: 7.3962646
• Molar Refractivity: 148.3169 cm^3
• Polarizability: 57.706005 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds