methyl 8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

• ChemBase ID: 195369
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: C123C(C(=O)N4C1OCCC4)C(C(O2)C=C3)C(=O)OC
• Canonical SMILES: COC(=O)C1C2C=CC3(C1C(=O)N1C3OCCC1)O2
• InChI: InChI=1S/C13H15NO5/c1-17-11(16)8-7-3-4-13(19-7)9(8)10(15)14-5-2-6-18-12(13)14/h3-4,7-9,12H,2,5-6H2,1H3
• InChIKey: OIOMJQJOJNSNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylate
• IUPAC Traditional name: methyl 8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylate

Database IDs

• PubChem SID: 164251279
• PubChem CID: 3465312

CALCULATED PROPERTIES

• Acid pKa: 15.114706
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.53123957
• LogD (pH = 7.4): -0.53123957
• Log P: -0.53123957
• Molar Refractivity: 63.3981 cm^3
• Polarizability: 25.016232 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds