N-(4-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}acetamide

• ChemBase ID: 189416
• Molecular Formular: C21H28N2O8
• Molecular Mass: 436.45562
• Monoisotopic Mass: 436.18456587
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1ccc(cc1)OC)OC(O2)(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C21H28N2O8/c1-20(2)28-14-15(29-20)17-19(31-21(3,4)30-17)27-16(14)18(25)22-10-13(24)23-11-6-8-12(26-5)9-7-11/h6-9,14-17,19H,10H2,1-5H3,(H,22,25)(H,23,24)/t14-,15+,16?,17-,19-/m1/s1
• InChIKey: YZQQLTKAYSDCTD-XTMPTPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-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}acetamide
• IUPAC Traditional name: N-(4-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}acetamide

Database IDs

• PubChem SID: 164245326
• PubChem CID: 16397318

CALCULATED PROPERTIES

• Acid pKa: 12.098311
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.96393186
• LogD (pH = 7.4): 0.9639242
• Log P: 0.9639319
• Molar Refractivity: 107.7488 cm^3
• Polarizability: 42.472683 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