N-(2-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}acetamide

• ChemBase ID: 188616
• Molecular Formular: C21H28N2O7
• Molecular Mass: 420.45622
• Monoisotopic Mass: 420.18965125
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1c(C)cccc1)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1ccccc1C)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C21H28N2O7/c1-11-8-6-7-9-12(11)23-13(24)10-22-18(25)16-14-15(28-20(2,3)27-14)17-19(26-16)30-21(4,5)29-17/h6-9,14-17,19H,10H2,1-5H3,(H,22,25)(H,23,24)/t14-,15+,16?,17-,19-/m1/s1
• InChIKey: BHUQSEILKUQVBJ-XTMPTPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-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}acetamide
• IUPAC Traditional name: N-(2-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}acetamide

Database IDs

• PubChem SID: 164244526
• PubChem CID: 16397149

CALCULATED PROPERTIES

• Acid pKa: 12.270594
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6350245
• LogD (pH = 7.4): 1.6350194
• Log P: 1.6350245
• Molar Refractivity: 106.3268 cm^3
• Polarizability: 41.67632 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