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

• ChemBase ID: 190156
• Molecular Formular: C21H29NO7
• Molecular Mass: 407.45746
• Monoisotopic Mass: 407.19440227
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1ccc(cc1)OCCC)OC(O2)(C)C
• Canonical SMILES: CCCOc1ccc(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/C21H29NO7/c1-6-11-24-13-9-7-12(8-10-13)22-18(23)16-14-15(27-20(2,3)26-14)17-19(25-16)29-21(4,5)28-17/h7-10,14-17,19H,6,11H2,1-5H3,(H,22,23)/t14-,15+,16+,17-,19-/m1/s1
• InChIKey: DDGJTKYWFCYWPO-DIKXUDHVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246066
• PubChem CID: 16397444

CALCULATED PROPERTIES

• Acid pKa: 11.508993
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9485452
• LogD (pH = 7.4): 2.9485118
• Log P: 2.9485455
• Molar Refractivity: 104.2179 cm^3
• Polarizability: 41.18429 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds