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

• ChemBase ID: 196273
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCCCCNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C26H29NO6/c1-17-18(2)25(29)33-24-19(3)22(14-13-21(17)24)32-23(28)12-8-5-9-15-27-26(30)31-16-20-10-6-4-7-11-20/h4,6-7,10-11,13-14H,5,8-9,12,15-16H2,1-3H3,(H,27,30)
• InChIKey: WRZQYISDLVZRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252183
• PubChem CID: 1800486

CALCULATED PROPERTIES

• Acid pKa: 15.177479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2522793
• LogD (pH = 7.4): 5.2522793
• Log P: 5.2522793
• Molar Refractivity: 124.0574 cm^3
• Polarizability: 48.12323 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