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

• ChemBase ID: 186725
• Molecular Formular: C16H27NO6
• Molecular Mass: 329.38868
• Monoisotopic Mass: 329.18383759
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCCCC)OC(O2)(C)C
• Canonical SMILES: CCCCNC(=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/C16H27NO6/c1-6-7-8-17-13(18)11-9-10(21-15(2,3)20-9)12-14(19-11)23-16(4,5)22-12/h9-12,14H,6-8H2,1-5H3,(H,17,18)/t9-,10+,11+,12-,14-/m1/s1
• InChIKey: ISUJUIVRZPSUAT-OIRVYTLQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242635
• PubChem CID: 7077643

CALCULATED PROPERTIES

• Acid pKa: 14.609597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5332171
• LogD (pH = 7.4): 1.533217
• Log P: 1.5332171
• Molar Refractivity: 80.7973 cm^3
• Polarizability: 32.795345 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds