ethyl (1S,9R,13R)-9,13-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate

• ChemBase ID: 215664
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: [C@]12(NC(=O)C([C@H]([C@H]2C)c2c(O1)cccc2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1C(=O)N[C@]2([C@@H]([C@@H]1c1ccccc1O2)C)C
• InChI: InChI=1S/C16H19NO4/c1-4-20-15(19)13-12-9(2)16(3,17-14(13)18)21-11-8-6-5-7-10(11)12/h5-9,12-13H,4H2,1-3H3,(H,17,18)/t9-,12-,13?,16-/m1/s1
• InChIKey: ZYFKMXQXXALDPP-SFSNNIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,9R,13R)-9,13-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxylate
• IUPAC Traditional name: ethyl (1S,9R,13R)-9,13-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxylate

Database IDs

• PubChem SID: 164271574
• PubChem CID: 16406230

CALCULATED PROPERTIES

• Acid pKa: 10.110563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2518532
• LogD (pH = 7.4): 2.251065
• Log P: 2.01853
• Molar Refractivity: 76.0923 cm^3
• Polarizability: 29.959007 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds