11-methyl-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0^{1,9}.0^{2,7}]tetradec-12-ene-10-carboxylic acid

• ChemBase ID: 62500
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: C123C(C(=O)N4C1OCCC4)C(C(O2)(C=C3)C)C(=O)O
• Canonical SMILES: OC(=O)C1C2C(=O)N3C(C42OC1(C)C=C4)OCCC3
• InChI: InChI=1S/C13H15NO5/c1-12-3-4-13(19-12)7(8(12)10(16)17)9(15)14-5-2-6-18-11(13)14/h3-4,7-8,11H,2,5-6H2,1H3,(H,16,17)
• InChIKey: JYQCSJSOEZQAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0^{1,9}.0^{2,7}]tetradec-12-ene-10-carboxylic acid
• IUPAC Traditional name: 11-methyl-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0^{1,9}.0^{2,7}]tetradec-12-ene-10-carboxylic acid
• Synonyms: 8-Methyl-6-oxo-2,3,4,6,6a,7,8,10b-octahydro-8,10a-epoxy[1,3]-oxazino[2,3-a]isoindole-7-carboxylic acid

Database IDs

• MDL Number: MFCD04536926
• PubChem SID: 162028239
• PubChem CID: 3161665

CALCULATED PROPERTIES

• Acid pKa: 3.9915893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9141154
• LogD (pH = 7.4): -3.5604312
• Log P: -0.39655697
• Molar Refractivity: 63.2672 cm^3
• Polarizability: 24.780071 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false