9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-6-yl oxolane-2-carboxylate

• ChemBase ID: 191971
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(OC(=O)C1OCCC1)c3
• Canonical SMILES: O=C(C1CCCO1)Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C19H19NO5/c1-10-9-19(2,3)20-15-12(10)7-11(8-13(15)16(21)17(20)22)25-18(23)14-5-4-6-24-14/h7-9,14H,4-6H2,1-3H3
• InChIKey: BYEURHAWNCVIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl oxolane-2-carboxylate
• IUPAC Traditional name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl oxolane-2-carboxylate

Database IDs

• PubChem SID: 164247881
• PubChem CID: 3355111

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2241921
• LogD (pH = 7.4): 2.2241921
• Log P: 2.2241921
• Molar Refractivity: 90.6752 cm^3
• Polarizability: 34.633568 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds