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

• ChemBase ID: 189846
• Molecular Formular: C19H22F3NO6
• Molecular Mass: 417.3762896
• Monoisotopic Mass: 417.13992209
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1cc(C(F)(F)F)ccc1)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)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3NO6/c1-17(2)26-11-12(27-17)14-16(29-18(3,4)28-14)25-13(11)15(24)23-10-7-5-6-9(8-10)19(20,21)22/h5-8,11-14,16H,1-4H3,(H,23,24)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: JPMRKXGFGGGORQ-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245756
• PubChem CID: 1762147

CALCULATED PROPERTIES

• Acid pKa: 11.478021
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1047344
• LogD (pH = 7.4): 3.104699
• Log P: 3.104735
• Molar Refractivity: 94.4558 cm^3
• Polarizability: 36.256577 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds