8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 196452
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H31NO6/c1-3-10-21-17-25(30)34-26-19(2)23(15-14-22(21)26)33-24(29)13-8-5-9-16-28-27(31)32-18-20-11-6-4-7-12-20/h4,6-7,11-12,14-15,17H,3,5,8-10,13,16,18H2,1-2H3,(H,28,31)
• InChIKey: LFTNSSDQAOCNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164252362
• PubChem CID: 5195784

CALCULATED PROPERTIES

• Acid pKa: 15.178197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7458663
• LogD (pH = 7.4): 5.7458663
• Log P: 5.7458663
• Molar Refractivity: 128.9023 cm^3
• Polarizability: 49.962093 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds