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

• ChemBase ID: 193664
• Molecular Formular: C16H25NO7
• Molecular Mass: 343.3722
• Monoisotopic Mass: 343.16310215
• SMILES: [C@H]1([C@H]2[C@@H]([C@@H]3[C@H](O1)OC(O3)(C)C)OC(O2)(C)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)N1CCOCC1
• InChI: InChI=1S/C16H25NO7/c1-15(2)21-9-10(22-15)12-14(24-16(3,4)23-12)20-11(9)13(18)17-5-7-19-8-6-17/h9-12,14H,5-8H2,1-4H3/t9-,10+,11+,12-,14-/m1/s1
• InChIKey: YGHHPTIFHNREJN-OIRVYTLQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249574
• PubChem CID: 11874626

CALCULATED PROPERTIES

• Acid pKa: 14.638982
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.21449362
• LogD (pH = 7.4): 0.21449359
• Log P: 0.21449362
• Molar Refractivity: 80.8949 cm^3
• Polarizability: 32.83501 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds