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

• ChemBase ID: 190481
• Molecular Formular: C19H24ClNO7
• Molecular Mass: 413.84936
• Monoisotopic Mass: 413.12412979
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1cc(c(cc1)OC)Cl)OC(O2)(C)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C19H24ClNO7/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(22)21-9-6-7-11(23-5)10(20)8-9/h6-8,12-15,17H,1-5H3,(H,21,22)/t12-,13+,14+,15-,17-/m1/s1
• InChIKey: HBNFQVOARRYRIC-RUCLQGLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246391
• PubChem CID: 11874161

CALCULATED PROPERTIES

• Acid pKa: 11.498993
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6732595
• LogD (pH = 7.4): 2.6732254
• Log P: 2.67326
• Molar Refractivity: 99.7501 cm^3
• Polarizability: 39.483105 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds