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

• ChemBase ID: 190490
• Molecular Formular: C22H31NO7
• Molecular Mass: 421.48404
• Monoisotopic Mass: 421.21005234
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1ccc(cc1)OCCCC)OC(O2)(C)C
• Canonical SMILES: CCCCOc1ccc(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/C22H31NO7/c1-6-7-12-25-14-10-8-13(9-11-14)23-19(24)17-15-16(28-21(2,3)27-15)18-20(26-17)30-22(4,5)29-18/h8-11,15-18,20H,6-7,12H2,1-5H3,(H,23,24)/t15-,16+,17+,18-,20-/m1/s1
• InChIKey: BCTINLARZZWKRE-ZMIKWESLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246400
• PubChem CID: 7024460

CALCULATED PROPERTIES

• Acid pKa: 11.508992
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3931139
• LogD (pH = 7.4): 3.3930805
• Log P: 3.393114
• Molar Refractivity: 108.8189 cm^3
• Polarizability: 43.01511 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