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

• ChemBase ID: 193587
• Molecular Formular: C21H27NO8
• Molecular Mass: 421.44098
• Monoisotopic Mass: 421.17366683
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1ccc(C(=O)OCC)cc1)OC(O2)(C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)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/C21H27NO8/c1-6-25-18(24)11-7-9-12(10-8-11)22-17(23)15-13-14(28-20(2,3)27-13)16-19(26-15)30-21(4,5)29-16/h7-10,13-16,19H,6H2,1-5H3,(H,22,23)/t13-,14+,15+,16-,19-/m1/s1
• InChIKey: NMMJQMRQMYERHR-LAIHZFQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249497
• PubChem CID: 7024687

CALCULATED PROPERTIES

• Acid pKa: 11.426542
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5871708
• LogD (pH = 7.4): 2.5871308
• Log P: 2.5871713
• Molar Refractivity: 105.256 cm^3
• Polarizability: 41.300095 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds