N-(2-methoxyphenyl)-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: 189461
• Molecular Formular: C22H30N2O8
• Molecular Mass: 450.4822
• Monoisotopic Mass: 450.20021593
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)Nc1c(OC)cccc1)C)OC(O2)(C)C
• Canonical SMILES: COc1ccccc1NC(=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/C22H30N2O8/c1-11(18(25)24-12-9-7-8-10-13(12)27-6)23-19(26)16-14-15(30-21(2,3)29-14)17-20(28-16)32-22(4,5)31-17/h7-11,14-17,20H,1-6H3,(H,23,26)(H,24,25)/t11?,14-,15+,16?,17-,20-/m1/s1
• InChIKey: DBSJOFBBECDESI-USTIXULFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 164245371
• PubChem CID: 16397332

CALCULATED PROPERTIES

• Acid pKa: 11.660132
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.5326959
• LogD (pH = 7.4): 1.5326742
• Log P: 1.5326961
• Molar Refractivity: 112.2427 cm^3
• Polarizability: 44.300232 Å^3
• Polar Surface Area: 113.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds