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

• ChemBase ID: 191260
• Molecular Formular: C18H22ClNO6
• Molecular Mass: 383.82338
• Monoisotopic Mass: 383.11356511
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1ccc(Cl)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)Cl
• InChI: InChI=1S/C18H22ClNO6/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)20-10-7-5-9(19)6-8-10/h5-8,11-14,16H,1-4H3,(H,20,21)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: XINPLTKQOKCZLO-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247170
• PubChem CID: 2129840

CALCULATED PROPERTIES

• Acid pKa: 11.4894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8309307
• LogD (pH = 7.4): 2.830896
• Log P: 2.8309312
• Molar Refractivity: 93.2869 cm^3
• Polarizability: 36.905746 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds