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

• ChemBase ID: 195528
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC)C)C
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-5-6-12-21(27-26(30)31-15-19-10-8-7-9-11-19)25(29)32-22-14-13-20-16(2)17(3)24(28)33-23(20)18(22)4/h7-11,13-14,21H,5-6,12,15H2,1-4H3,(H,27,30)
• InChIKey: GMDAQESKSSXZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251438
• PubChem CID: 3829212

CALCULATED PROPERTIES

• Acid pKa: 13.0442705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.817892
• LogD (pH = 7.4): 5.817891
• Log P: 5.817892
• Molar Refractivity: 123.6209 cm^3
• Polarizability: 48.12306 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds