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}propanamide

• ChemBase ID: 188869
• 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)NC(C(=O)Nc1c(O)cccc1)C)OC(O2)(C)C
• Canonical SMILES: O=C(C(NC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C)Nc1ccccc1O
• InChI: InChI=1S/C21H28N2O8/c1-10(17(25)23-11-8-6-7-9-12(11)24)22-18(26)15-13-14(29-20(2,3)28-13)16-19(27-15)31-21(4,5)30-16/h6-10,13-16,19,24H,1-5H3,(H,22,26)(H,23,25)/t10?,13-,14+,15?,16-,19-/m1/s1
• InChIKey: LPLHLJDAFSPKOR-CBRAUMCESA-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}propanamide
• 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}propanamide

Database IDs

• PubChem SID: 164244779
• PubChem CID: 16397201

CALCULATED PROPERTIES

• Acid pKa: 8.773268
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.3865722
• LogD (pH = 7.4): 1.3689148
• Log P: 1.3868021
• Molar Refractivity: 107.7604 cm^3
• Polarizability: 42.40696 Å^3
• Polar Surface Area: 124.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds