8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 195376
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)CNC(=O)OC(C)(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H23NO7/c1-12-17(28-18(24)11-23-21(26)30-22(2,3)4)9-8-15-14-7-6-13(27-5)10-16(14)20(25)29-19(12)15/h6-10H,11H2,1-5H3,(H,23,26)
• InChIKey: CLHRBBPEBQDSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164251286
• PubChem CID: 1748843

CALCULATED PROPERTIES

• Acid pKa: 12.88954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.456306
• LogD (pH = 7.4): 3.4563048
• Log P: 3.456306
• Molar Refractivity: 107.8086 cm^3
• Polarizability: 42.946495 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds