(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-(4-nitrophenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

• ChemBase ID: 188477
• Molecular Formular: C18H22N2O8
• Molecular Mass: 394.37588
• Monoisotopic Mass: 394.13761567
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1)OC(O2)(C)C
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H22N2O8/c1-17(2)25-11-12(26-17)14-16(28-18(3,4)27-14)24-13(11)15(21)19-9-5-7-10(8-6-9)20(22)23/h5-8,11-14,16H,1-4H3,(H,19,21)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: WLQFISPYPOHSQN-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-(4-nitrophenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide
• IUPAC Traditional name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-(4-nitrophenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide

Database IDs

• PubChem SID: 164244387
• PubChem CID: 11873805

CALCULATED PROPERTIES

• Acid pKa: 11.423781
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.16687
• LogD (pH = 7.4): 2.1668298
• Log P: 2.1668706
• Molar Refractivity: 95.8068 cm^3
• Polarizability: 36.978447 Å^3
• Polar Surface Area: 121.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds