methyl 4-oxo-3-[3-(propan-2-yloxy)propyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 199689
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C12C3(OC(C2C(=O)OC)C=C3)CN(C1=O)CCCOC(C)C
• Canonical SMILES: COC(=O)C1C2C=CC3(C1C(=O)N(C3)CCCOC(C)C)O2
• InChI: InChI=1S/C16H23NO5/c1-10(2)21-8-4-7-17-9-16-6-5-11(22-16)12(15(19)20-3)13(16)14(17)18/h5-6,10-13H,4,7-9H2,1-3H3
• InChIKey: QUBYIAGDCXXOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-3-[3-(propan-2-yloxy)propyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: methyl 3-(3-isopropoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164255599
• PubChem CID: 3493176

CALCULATED PROPERTIES

• Acid pKa: 16.099804
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.08779025
• LogD (pH = 7.4): 0.08779027
• Log P: 0.08779027
• Molar Refractivity: 79.7969 cm^3
• Polarizability: 31.201162 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds