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

• ChemBase ID: 190094
• Molecular Formular: C19H24ClNO6
• Molecular Mass: 397.84996
• Monoisotopic Mass: 397.12921517
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1cc(c(cc1)C)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)C
• InChI: InChI=1S/C19H24ClNO6/c1-9-6-7-10(8-11(9)20)21-16(22)14-12-13(25-18(2,3)24-12)15-17(23-14)27-19(4,5)26-15/h6-8,12-15,17H,1-5H3,(H,21,22)/t12-,13+,14+,15-,17-/m1/s1
• InChIKey: ZZEXILUHBFSHFY-RUCLQGLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246004
• PubChem CID: 7079107

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.344352
• LogD (pH = 7.4): 3.3443174
• Log P: 3.3443525
• Molar Refractivity: 98.3281 cm^3
• Polarizability: 38.661552 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.492469
• H Acceptors: 6
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds