5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 201834
• Molecular Formular: C29H27NO7
• Molecular Mass: 501.52718
• Monoisotopic Mass: 501.17875221
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)CCCCCNC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C29H27NO7/c31-23-16-22(17-26-28(23)24(32)18-25(37-26)21-12-6-2-7-13-21)36-27(33)14-8-3-9-15-30-29(34)35-19-20-10-4-1-5-11-20/h1-2,4-7,10-13,16-18,31H,3,8-9,14-15,19H2,(H,30,34)
• InChIKey: MVXCRLRFYLZKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164257744
• PubChem CID: 6280204

CALCULATED PROPERTIES

• Acid pKa: 8.122148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.573346
• LogD (pH = 7.4): 5.499648
• Log P: 5.5743732
• Molar Refractivity: 137.7806 cm^3
• Polarizability: 52.852272 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds