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

• ChemBase ID: 187152
• Molecular Formular: C20H24O8
• Molecular Mass: 392.39976
• Monoisotopic Mass: 392.14711773
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1ccc(C(=O)C)cc1)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)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H24O8/c1-10(21)11-6-8-12(9-7-11)23-17(22)15-13-14(26-19(2,3)25-13)16-18(24-15)28-20(4,5)27-16/h6-9,13-16,18H,1-5H3/t13-,14+,15+,16-,18-/m1/s1
• InChIKey: OEVZWINUJIENNK-QYXWGXCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243062
• PubChem CID: 7077828

CALCULATED PROPERTIES

• Acid pKa: 16.14051
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1540847
• LogD (pH = 7.4): 2.1540847
• Log P: 2.1540847
• Molar Refractivity: 95.1543 cm^3
• Polarizability: 38.312637 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds