4-(acetyloxy)-2-[2,5-bis(acetyloxy)-4-methoxyphenyl]-5-methoxyphenyl acetate

• ChemBase ID: 16024
• Molecular Formular: C22H22O10
• Molecular Mass: 446.40408
• Monoisotopic Mass: 446.1212969
• SMILES: c1(c(cc(c(c1)OC(=O)C)OC)OC(=O)C)c1c(cc(c(c1)OC(=O)C)OC)OC(=O)C
• Canonical SMILES: COc1cc(OC(=O)C)c(cc1OC(=O)C)c1cc(OC(=O)C)c(cc1OC(=O)C)OC
• InChI: InChI=1S/C22H22O10/c1-11(23)29-17-9-19(27-5)21(31-13(3)25)7-15(17)16-8-22(32-14(4)26)20(28-6)10-18(16)30-12(2)24/h7-10H,1-6H3
• InChIKey: QBGAHSSWDUWJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-2-[2,5-bis(acetyloxy)-4-methoxyphenyl]-5-methoxyphenyl acetate
• IUPAC Traditional name: 4-(acetyloxy)-2-[2,5-bis(acetyloxy)-4-methoxyphenyl]-5-methoxyphenyl acetate
• Synonyms: 4,4'-Dimethoxy-2,2'5,5'-tetraacetoxybiphenyl

Database IDs

• CAS Number: 7461-72-5
• MDL Number: MFCD00277642
• PubChem SID: 160979331
• PubChem CID: 345839

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7341726
• LogD (pH = 7.4): 1.7341726
• Log P: 1.7341726
• Molar Refractivity: 108.6502 cm^3
• Polarizability: 44.11605 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%