2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-2,3-dihydro-1-benzofuran-5-ol

• ChemBase ID: 167687
• Molecular Formular: C29H50O2
• Molecular Mass: 430.7061
• Monoisotopic Mass: 430.38108084
• SMILES: c1(c(c(c(c2c1OC(C2C)(CCCC(CCCC(CCCC(C)C)C)C)C)C)O)C)C
• Canonical SMILES: CC(CCCC1(C)Oc2c(C1C)c(C)c(c(c2C)C)O)CCCC(CCCC(C)C)C
• InChI: InChI=1S/C29H50O2/c1-19(2)13-10-14-20(3)15-11-16-21(4)17-12-18-29(9)25(8)26-24(7)27(30)22(5)23(6)28(26)31-29/h19-21,25,30H,10-18H2,1-9H3
• InChIKey: PMIMOLIQGNWOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-2,3-dihydro-1-benzofuran-5-ol
• IUPAC Traditional name: 2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
• Synonyms: 2,3-Dihydro-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-5-benzofuranol

Database IDs

• CAS Number: 185672-33-7
• PubChem SID: 162261820
• PubChem CID: 12018728

CALCULATED PROPERTIES

• Acid pKa: 10.7469225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 10.428119
• LogD (pH = 7.4): 10.427927
• Log P: 10.428122
• Molar Refractivity: 135.2447 cm^3
• Polarizability: 52.980732 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D449395

An intermediate in the synthesis of (all-rac)-α-Tocopherol.

REFERENCES

• Foster, D.O., et al.: Lipids, 22, 469 (1987)
• Stocker, A., et al.: Bioorg. Med. Chem., 4, 1129 (1987)