4-[(1E)-3-hydroxy-4,4-dimethylpent-1-en-1-yl]-2-(13C,2H3)methoxyphenol

• ChemBase ID: 171310
• Molecular Formular: C14H20O3
• Molecular Mass: 237.29945484
• Monoisotopic Mass: 237.14459934
• SMILES: c1cc(c(cc1/C=C/C(C(C)(C)C)O)O[13CH3])O
• Canonical SMILES: [13CH3]Oc1cc(/C=C/C(C(C)(C)C)O)ccc1O
• InChI: InChI=1S/C14H20O3/c1-14(2,3)13(16)8-6-10-5-7-11(15)12(9-10)17-4/h5-9,13,15-16H,1-4H3/b8-6+/i4+1
• InChIKey: KZMOPPALPUQHAR-ATQRIWELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-hydroxy-4,4-dimethylpent-1-en-1-yl]-2-(^1^3C,^2H₃)methoxyphenol
• IUPAC Traditional name: 4-[(1E)-3-hydroxy-4,4-dimethylpent-1-en-1-yl]-2-(^1^3C,^2H₃)methoxyphenol
• Synonyms: 4-(3-Hydroxy-4,4-dimethyl-1-penten-1-yl)-2-methoxyphenol-13CD3; p-Hydroxy Stiripentol-13CD3; 4-Hydroxy Stiripentol-13CD3

Database IDs

• PubChem SID: 164227220
• PubChem CID: 71749344

CALCULATED PROPERTIES

• Acid pKa: 9.973161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0366318
• LogD (pH = 7.4): 3.0354948
• Log P: 3.0366461
• Molar Refractivity: 69.4491 cm^3
• Polarizability: 26.79164 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H953543

A labelled Stiripentol metabolite.

REFERENCES

• Zhang, K., et al.: Drug Metab. Dispos., 18, 794 ( 1990), Maurizis, J.C., et al.: Xenobiotica, 23, 1335 (1993)