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

• ChemBase ID: 186618
• Molecular Formular: C24H43NO6
• Molecular Mass: 441.60132
• Monoisotopic Mass: 441.3090381
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCCCCCCCCCCCC)OC(O2)(C)C
• Canonical SMILES: CCCCCCCCCCCCNC(=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/C24H43NO6/c1-6-7-8-9-10-11-12-13-14-15-16-25-21(26)19-17-18(29-23(2,3)28-17)20-22(27-19)31-24(4,5)30-20/h17-20,22H,6-16H2,1-5H3,(H,25,26)/t17-,18+,19+,20-,22-/m1/s1
• InChIKey: RXLSFDMXVKXKLR-VRRLNDPFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242528
• PubChem CID: 15674565

CALCULATED PROPERTIES

• Acid pKa: 14.652106
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.0897665
• LogD (pH = 7.4): 5.0897665
• Log P: 5.0897665
• Molar Refractivity: 117.6053 cm^3
• Polarizability: 47.447968 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds