3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 197082
• Molecular Formular: C32H33NO6
• Molecular Mass: 527.60752
• Monoisotopic Mass: 527.23078778
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)C(NC(=O)OCc1ccccc1)CCCC)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: CCCCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H33NO6/c1-4-5-16-26(33-32(36)37-20-24-14-10-7-11-15-24)31(35)39-28-18-21(2)17-27-29(28)22(3)25(30(34)38-27)19-23-12-8-6-9-13-23/h6-15,17-18,26H,4-5,16,19-20H2,1-3H3,(H,33,36)
• InChIKey: MDHBARZBSNYWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164252992
• PubChem CID: 3767639

CALCULATED PROPERTIES

• Acid pKa: 13.092384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.3962646
• LogD (pH = 7.4): 7.396264
• Log P: 7.3962646
• Molar Refractivity: 148.3169 cm^3
• Polarizability: 57.70607 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