[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-bromophenoxy)oxan-2-yl]methyl acetate

• ChemBase ID: 183393
• Molecular Formular: C20H23BrO10
• Molecular Mass: 503.29462
• Monoisotopic Mass: 502.04745894
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1ccc(Br)cc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)Br)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H23BrO10/c1-10(22)26-9-16-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(31-16)30-15-7-5-14(21)6-8-15/h5-8,16-20H,9H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
• InChIKey: YFJHYTOASNBTBZ-OUUBHVDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-bromophenoxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164239303
• PubChem CID: 10951226

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9348667
• LogD (pH = 7.4): 1.9348667
• Log P: 1.9348667
• Molar Refractivity: 104.4121 cm^3
• Polarizability: 43.006996 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 11

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds