8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 197180
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-3-4-15-25(31-30(34)35-19-21-11-7-5-8-12-21)29(33)36-26-17-16-23-24(22-13-9-6-10-14-22)18-27(32)37-28(23)20(26)2/h5-14,16-18,25H,3-4,15,19H2,1-2H3,(H,31,34)
• InChIKey: YERDBUQADBAMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164253090
• PubChem CID: 3716396

CALCULATED PROPERTIES

• Acid pKa: 12.972038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.5561457
• LogD (pH = 7.4): 6.5561447
• Log P: 6.5561457
• Molar Refractivity: 148.5345 cm^3
• Polarizability: 54.016006 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds