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

• ChemBase ID: 190212
• Molecular Formular: C18H21ClFNO6
• Molecular Mass: 401.8138432
• Monoisotopic Mass: 401.1041433
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1cc(c(cc1)F)Cl)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(c(c1)Cl)F
• InChI: InChI=1S/C18H21ClFNO6/c1-17(2)24-11-12(25-17)14-16(27-18(3,4)26-14)23-13(11)15(22)21-8-5-6-10(20)9(19)7-8/h5-7,11-14,16H,1-4H3,(H,21,22)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: RVFNRVLOUHFGGZ-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246122
• PubChem CID: 1762150

CALCULATED PROPERTIES

• Acid pKa: 11.48843
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9736326
• LogD (pH = 7.4): 2.9735978
• Log P: 2.973633
• Molar Refractivity: 93.5033 cm^3
• Polarizability: 36.717754 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