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

• ChemBase ID: 189214
• Molecular Formular: C22H30N2O7
• Molecular Mass: 434.4828
• Monoisotopic Mass: 434.20530131
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)Nc1ccc(cc1)C)C)OC(O2)(C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(NC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C
• InChI: InChI=1S/C22H30N2O7/c1-11-7-9-13(10-8-11)24-18(25)12(2)23-19(26)16-14-15(29-21(3,4)28-14)17-20(27-16)31-22(5,6)30-17/h7-10,12,14-17,20H,1-6H3,(H,23,26)(H,24,25)/t12?,14-,15+,16?,17-,20-/m1/s1
• InChIKey: JESAKGFQNKXLOS-TUXZILSJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245124
• PubChem CID: 16397276

CALCULATED PROPERTIES

• Acid pKa: 12.160283
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2037888
• LogD (pH = 7.4): 2.203782
• Log P: 2.2037888
• Molar Refractivity: 110.8207 cm^3
• Polarizability: 43.503757 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds