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

• ChemBase ID: 188701
• Molecular Formular: C26H32O8
• Molecular Mass: 472.52748
• Monoisotopic Mass: 472.20971798
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)Oc1ccc(C(=O)C)cc1)OC1(O2)CCCCC1
• Canonical SMILES: O=C(C1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H32O8/c1-16(27)17-8-10-18(11-9-17)29-23(28)21-19-20(32-25(31-19)12-4-2-5-13-25)22-24(30-21)34-26(33-22)14-6-3-7-15-26/h8-11,19-22,24H,2-7,12-15H2,1H3/t19-,20+,21?,22-,24-/m1/s1
• InChIKey: MGGJRQLYRZQVQO-BBQUYGAISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244611
• PubChem CID: 16397167

CALCULATED PROPERTIES

• Acid pKa: 16.14051
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.663263
• LogD (pH = 7.4): 4.663263
• Log P: 4.663263
• Molar Refractivity: 118.6271 cm^3
• Polarizability: 47.860092 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