N-octyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}acetamide

• ChemBase ID: 193677
• Molecular Formular: C22H38N2O7
• Molecular Mass: 442.54632
• Monoisotopic Mass: 442.26790157
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)NCCCCCCCC)OC(O2)(C)C
• Canonical SMILES: CCCCCCCCNC(=O)CNC(=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/C22H38N2O7/c1-6-7-8-9-10-11-12-23-14(25)13-24-19(26)17-15-16(29-21(2,3)28-15)18-20(27-17)31-22(4,5)30-18/h15-18,20H,6-13H2,1-5H3,(H,23,25)(H,24,26)/t15-,16+,17+,18-,20-/m1/s1
• InChIKey: WIWJCKQOAWDOQO-ZMIKWESLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-octyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide
• IUPAC Traditional name: N-octyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide

Database IDs

• PubChem SID: 164249587
• PubChem CID: 16398161

CALCULATED PROPERTIES

• Acid pKa: 12.399861
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2062085
• LogD (pH = 7.4): 2.2062047
• Log P: 2.2062085
• Molar Refractivity: 112.0048 cm^3
• Polarizability: 45.049335 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds