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

• ChemBase ID: 186967
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1ccccc1)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)Nc1ccccc1
• InChI: InChI=1S/C18H23NO6/c1-17(2)22-11-12(23-17)14-16(25-18(3,4)24-14)21-13(11)15(20)19-10-8-6-5-7-9-10/h5-9,11-14,16H,1-4H3,(H,19,20)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: JSAUSHRIERSHKE-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242877
• PubChem CID: 11863731

CALCULATED PROPERTIES

• Acid pKa: 11.491668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.226886
• LogD (pH = 7.4): 2.2268515
• Log P: 2.2268865
• Molar Refractivity: 88.4821 cm^3
• Polarizability: 34.979214 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds