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

• ChemBase ID: 190101
• Molecular Formular: C23H33NO7
• Molecular Mass: 435.51062
• Monoisotopic Mass: 435.2257024
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1c(OCCC(C)C)cccc1)OC(O2)(C)C
• Canonical SMILES: CC(CCOc1ccccc1NC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C
• InChI: InChI=1S/C23H33NO7/c1-13(2)11-12-26-15-10-8-7-9-14(15)24-20(25)18-16-17(29-22(3,4)28-16)19-21(27-18)31-23(5,6)30-19/h7-10,13,16-19,21H,11-12H2,1-6H3,(H,24,25)/t16-,17+,18+,19-,21-/m1/s1
• InChIKey: BZOGWFZTUORVSG-WVXKDWSHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246011
• PubChem CID: 16397434

CALCULATED PROPERTIES

• Acid pKa: 11.191358
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.6801324
• LogD (pH = 7.4): 3.680065
• Log P: 3.6801333
• Molar Refractivity: 113.3675 cm^3
• Polarizability: 44.849064 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds