3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 196370
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CCCCCNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C26H29NO6/c1-17-14-21(24-18(2)19(3)25(29)33-22(24)15-17)32-23(28)12-8-5-9-13-27-26(30)31-16-20-10-6-4-7-11-20/h4,6-7,10-11,14-15H,5,8-9,12-13,16H2,1-3H3,(H,27,30)
• InChIKey: UKQXPGWLOJLFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164252280
• PubChem CID: 1800711

CALCULATED PROPERTIES

• Acid pKa: 15.190164
• 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: 48.123283 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