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

• ChemBase ID: 186509
• Molecular Formular: C15H20N2O6S
• Molecular Mass: 356.3941
• Monoisotopic Mass: 356.10420737
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1nccs1)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)Nc1nccs1
• InChI: InChI=1S/C15H20N2O6S/c1-14(2)20-7-8(21-14)10-12(23-15(3,4)22-10)19-9(7)11(18)17-13-16-5-6-24-13/h5-10,12H,1-4H3,(H,16,17,18)/t7-,8+,9+,10-,12-/m1/s1
• InChIKey: NVVNHYDQXQRFEH-KZFLBEFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242419
• PubChem CID: 11873341

CALCULATED PROPERTIES

• Acid pKa: 10.365991
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5699226
• LogD (pH = 7.4): 1.5694804
• Log P: 1.5699292
• Molar Refractivity: 83.1638 cm^3
• Polarizability: 32.927242 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds