[3,4,5-tris(acetyloxy)-6-{[2-(4-bromophenoxy)ethyl]sulfanyl}oxan-2-yl]methyl acetate

• ChemBase ID: 193861
• Molecular Formular: C22H27BrO10S
• Molecular Mass: 563.41278
• Monoisotopic Mass: 562.05083006
• SMILES: C1(C(C(OC(C1OC(=O)C)COC(=O)C)SCCOc1ccc(Br)cc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC(SCCOc2ccc(cc2)Br)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C22H27BrO10S/c1-12(24)29-11-18-19(30-13(2)25)20(31-14(3)26)21(32-15(4)27)22(33-18)34-10-9-28-17-7-5-16(23)6-8-17/h5-8,18-22H,9-11H2,1-4H3
• InChIKey: ZDUHEZBXPHVNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-tris(acetyloxy)-6-{[2-(4-bromophenoxy)ethyl]sulfanyl}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [3,4,5-tris(acetyloxy)-6-{[2-(4-bromophenoxy)ethyl]sulfanyl}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164249771
• PubChem CID: 4358915

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.339197
• LogD (pH = 7.4): 2.339197
• Log P: 2.339197
• Molar Refractivity: 121.779 cm^3
• Polarizability: 49.691177 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds