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

• ChemBase ID: 189294
• Molecular Formular: C19H25NO6
• Molecular Mass: 363.4049
• Monoisotopic Mass: 363.16818753
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCc1ccccc1)OC(O2)(C)C
• Canonical SMILES: O=C(C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C19H25NO6/c1-18(2)23-12-13(24-18)15-17(26-19(3,4)25-15)22-14(12)16(21)20-10-11-8-6-5-7-9-11/h5-9,12-15,17H,10H2,1-4H3,(H,20,21)/t12-,13+,14?,15-,17-/m1/s1
• InChIKey: HTVDMLDHTTWATO-RIIYIZTASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245204
• PubChem CID: 16397293

CALCULATED PROPERTIES

• Acid pKa: 13.868611
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9337912
• LogD (pH = 7.4): 1.933791
• Log P: 1.9337912
• Molar Refractivity: 91.5363 cm^3
• Polarizability: 36.818085 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds