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

• ChemBase ID: 195341
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-4-5-11-20(26-25(29)30-15-18-9-7-6-8-10-18)24(28)31-21-13-12-19-16(2)14-22(27)32-23(19)17(21)3/h6-10,12-14,20H,4-5,11,15H2,1-3H3,(H,26,29)
• InChIKey: JAXYCCAROQZPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251251
• PubChem CID: 4308570

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 13.104006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4223413
• LogD (pH = 7.4): 5.422341
• Log P: 5.4223413
• Molar Refractivity: 119.2638 cm^3
• Polarizability: 46.28514 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds