(1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

• ChemBase ID: 193545
• Molecular Formular: C18H23NO7
• Molecular Mass: 365.37772
• Monoisotopic Mass: 365.14745208
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1c(O)cccc1)OC(O2)(C)C
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)Nc1ccccc1O
• InChI: InChI=1S/C18H23NO7/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)19-9-7-5-6-8-10(9)20/h5-8,11-14,16,20H,1-4H3,(H,19,21)/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: QYHDAPSRVVKNBC-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide
• IUPAC Traditional name: (1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide

Database IDs

• PubChem SID: 164249455
• PubChem CID: 11874612

CALCULATED PROPERTIES

• Acid pKa: 8.760366
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9230843
• LogD (pH = 7.4): 1.9049045
• Log P: 1.9233211
• Molar Refractivity: 90.463 cm^3
• Polarizability: 35.634197 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds