2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,4-diol

• ChemBase ID: 179378
• Molecular Formular: C24H36O4
• Molecular Mass: 388.54024
• Monoisotopic Mass: 388.26135963
• SMILES: c1(c(c(c(c(c1O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)O)OC)OC
• Canonical SMILES: COc1c(O)c(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)c(c(c1OC)O)C
• InChI: InChI=1S/C24H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,25-26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
• InChIKey: CJEFSXQNNAAJQZ-NXGXIAAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,4-diol
• IUPAC Traditional name: 2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,4-diol
• Synonyms: Dihydrocoenzyme Q10; Reduced Coenzyme Q10; Reduced Ubiquinone Q10; Ubiquinol 50; Ubiquinol; 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzenediol

Database IDs

• CAS Number: 992-78-9
• PubChem SID: 164235288
• PubChem CID: 10992743

CALCULATED PROPERTIES

• Acid pKa: 10.266548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.612182
• LogD (pH = 7.4): 6.6116033
• Log P: 6.61219
• Molar Refractivity: 119.8354 cm^3
• Polarizability: 45.248596 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow-Orange Solid
• Melting Point: 48-49°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - U700500

Reduced coenzyme Q for improving nervous system cell functions.

REFERENCES

• Ernst, A., et al.: Archives Biochem. Biophys., 421, 54 (2004)