N-(2-hydroxyphenyl)-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: 188976
• Molecular Formular: C20H26N2O8
• Molecular Mass: 422.42904
• Monoisotopic Mass: 422.1689158
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1c(O)cccc1)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1ccccc1O)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C20H26N2O8/c1-19(2)27-13-14(28-19)16-18(30-20(3,4)29-16)26-15(13)17(25)21-9-12(24)22-10-7-5-6-8-11(10)23/h5-8,13-16,18,23H,9H2,1-4H3,(H,21,25)(H,22,24)/t13-,14+,15?,16-,18-/m1/s1
• InChIKey: HDWQIXPIRUKBBB-BJLQQYENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyphenyl)-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-hydroxyphenyl)-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: 164244886
• PubChem CID: 16397226

CALCULATED PROPERTIES

• Acid pKa: 8.77586
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.81780934
• LogD (pH = 7.4): 0.8002545
• Log P: 0.81803787
• Molar Refractivity: 103.2665 cm^3
• Polarizability: 40.583183 Å^3
• Polar Surface Area: 124.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds