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

• ChemBase ID: 193723
• Molecular Formular: C19H22F3NO7
• Molecular Mass: 433.3756896
• Monoisotopic Mass: 433.13483671
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1ccc(OC(F)(F)F)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)OC(F)(F)F
• InChI: InChI=1S/C19H22F3NO7/c1-17(2)27-11-12(28-17)14-16(30-18(3,4)29-14)25-13(11)15(24)23-9-5-7-10(8-6-9)26-19(20,21)22/h5-8,11-14,16H,1-4H3,(H,23,24)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: DYPWYALADNLMHN-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249633
• PubChem CID: 16398171

CALCULATED PROPERTIES

• Acid pKa: 11.501622
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.6579976
• LogD (pH = 7.4): 3.6579638
• Log P: 3.657998
• Molar Refractivity: 91.5524 cm^3
• Polarizability: 37.03464 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds