3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 195578
• Molecular Formular: C32H33NO6
• Molecular Mass: 527.60752
• Monoisotopic Mass: 527.23078778
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCCCCNC(=O)OCc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C32H33NO6/c1-22-26-17-18-28(23(2)30(26)39-31(35)27(22)20-24-12-6-3-7-13-24)38-29(34)16-10-5-11-19-33-32(36)37-21-25-14-8-4-9-15-25/h3-4,6-9,12-15,17-18H,5,10-11,16,19-21H2,1-2H3,(H,33,36)
• InChIKey: UJYJDLYHKQOOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164251488
• PubChem CID: 5104288

CALCULATED PROPERTIES

• Molar Refractivity: 148.7534 cm^3
• Polarizability: 57.706177 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• Acid pKa: 15.176825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8306518
• LogD (pH = 7.4): 6.8306518
• Log P: 6.8306518

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds