N-(4-methoxyphenyl)-3-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}propanamide

• ChemBase ID: 193727
• Molecular Formular: C22H30N2O8
• Molecular Mass: 450.4822
• Monoisotopic Mass: 450.20021593
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCCC(=O)Nc1ccc(cc1)OC)OC(O2)(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)CCNC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C22H30N2O8/c1-21(2)29-15-16(30-21)18-20(32-22(3,4)31-18)28-17(15)19(26)23-11-10-14(25)24-12-6-8-13(27-5)9-7-12/h6-9,15-18,20H,10-11H2,1-5H3,(H,23,26)(H,24,25)/t15-,16+,17+,18-,20-/m1/s1
• InChIKey: XCUYVNNGSQRJGV-ZMIKWESLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-3-{[(1S,2R,6R,8S,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-(4-methoxyphenyl)-3-{[(1S,2R,6R,8S,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: 164249637
• PubChem CID: 16398173

CALCULATED PROPERTIES

• Acid pKa: 14.237433
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.2009447
• LogD (pH = 7.4): 1.2009447
• Log P: 1.2009447
• Molar Refractivity: 112.4482 cm^3
• Polarizability: 44.298416 Å^3
• Polar Surface Area: 113.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds