N-(4-bromophenyl)-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: 189409
• Molecular Formular: C20H25BrN2O7
• Molecular Mass: 485.3257
• Monoisotopic Mass: 484.08451315
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1ccc(Br)cc1)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C20H25BrN2O7/c1-19(2)27-13-14(28-19)16-18(30-20(3,4)29-16)26-15(13)17(25)22-9-12(24)23-11-7-5-10(21)6-8-11/h5-8,13-16,18H,9H2,1-4H3,(H,22,25)(H,23,24)/t13-,14+,15?,16-,18-/m1/s1
• InChIKey: JSADDDMHJWYBIZ-BJLQQYENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-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-(4-bromophenyl)-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: 164245319
• PubChem CID: 16397317

CALCULATED PROPERTIES

• Acid pKa: 11.550039
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8903555
• LogD (pH = 7.4): 1.8903285
• Log P: 1.8903558
• Molar Refractivity: 108.9084 cm^3
• Polarizability: 42.847553 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