[(3R,6S)-3,4,5-tris(acetyloxy)-6-{4-[2-(4-bromophenyl)acetyl]-3-hydroxyphenoxy}oxan-2-yl]methyl acetate

• ChemBase ID: 192198
• Molecular Formular: C28H29BrO12
• Molecular Mass: 637.42666
• Monoisotopic Mass: 636.08423837
• SMILES: C1(C([C@@H](C(O[C@H]1Oc1cc(c(C(=O)Cc2ccc(Br)cc2)cc1)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1O[C@@H](Oc2ccc(c(c2)O)C(=O)Cc2ccc(cc2)Br)C(C([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H29BrO12/c1-14(30)36-13-24-25(37-15(2)31)26(38-16(3)32)27(39-17(4)33)28(41-24)40-20-9-10-21(23(35)12-20)22(34)11-18-5-7-19(29)8-6-18/h5-10,12,24-28,35H,11,13H2,1-4H3/t24?,25-,26?,27?,28-/m1/s1
• InChIKey: PHGHKHVDCGNPQE-HQXNIROVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248108
• PubChem CID: 25075950

CALCULATED PROPERTIES

• Acid pKa: 9.971507
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.673274
• LogD (pH = 7.4): 3.6721344
• Log P: 3.6732886
• Molar Refractivity: 141.5177 cm^3
• Polarizability: 56.865738 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds