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

• ChemBase ID: 164888
• Molecular Formular: C24H34O4
• Molecular Mass: 386.52436
• Monoisotopic Mass: 386.24570957
• SMILES: C1(=C(C(=O)C(=C(C1=O)C)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)OC)OC
• Canonical SMILES: COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C
• InChI: InChI=1S/C24H34O4/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/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
• InChIKey: XREILSQAXUAAHP-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]cyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione
• Synonyms: Coenzyme Q9; (all-E)-2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione; Bio-Quinone Q10; CoQ10; Cosmesome Q 10; Ensorb; Kaneka Q10; Kudesan; Li-Q-Sorb; Liquid-Q; NSC 140865; Neuquinon; Neuquinone; PureSorb Q 40; Q-Gel; Q-Gel 100; Ubidecarenone; Ubiquinone 10; Ubiquinone Q10; Unispheres Q 10; Vitamin Q; Coenzyme Q10; (all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione; CoQ9; NSC 226993; Ubiquinone 45; Ubiquinone 9; Ubiquinone Q9

Database IDs

• CAS Number: 303-98-0; 303-97-9
• PubChem SID: 162259022
• PubChem CID: 6440937

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5381284
• LogD (pH = 7.4): 5.5381284
• Log P: 5.5381284
• Molar Refractivity: 119.987 cm^3
• Polarizability: 44.53173 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow-Orange Solid
• Melting Point: 41-43°C; 48-50°C

Safety Information

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

DETAILS

Toronto Research Chemicals - C636500

Antibacterial and antioxidant for preventing and treating cancer.

Toronto Research Chemicals - C636501

Antibacterial and antioxidant for preventing and treating cancer.

REFERENCES

• Itoh, K., et al.: J. Immunol., 170, 3688 (2003)
• Liu, A., et al.: J. Biol. Chem., 279, 53196 (2003)
• Wullaert, A., et al.: Biochem. Pharmacol., 72, 1090 (2003)
• Trumpower, B.L., et al.: J. Bioenerget. Biomembr., 13,1 (1981)
• Inatsu, S., et al.: Antimicrob. Agents Chemother., 50, 2237 (1981)