[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate

C48H57BrO25 — CID 88637850

About [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate

[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate (PubChem CID 88637850) has the molecular formula C48H57BrO25 and a molecular weight of 1113.86 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate
• PubChem CID: 88637850
• Molecular Formula: C48H57BrO25
• Molecular Weight: 1113.86 g/mol
• Exact Mass: 1112.24
• IUPAC Name: [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OCCBr)O[C@@H]3CO)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C48H57BrO25/c1-23(51)61-21-33-36(63-25(3)53)38(64-26(4)54)42(66-28(6)56)48(69-33)74-37-34(22-62-24(2)52)70-47(43(67-29(7)57)39(37)65-27(5)55)73-35-32(20-50)68-46(60-19-18-49)41(72-45(59)31-16-12-9-13-17-31)40(35)71-44(58)30-14-10-8-11-15-30/h8-17,32-43,46-48,50H,18-22H2,1-7H3/t32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,46-,47+,48-/m1/s1
• InChIKey: HXYBXUCCEYKEQY-IPBNSKPASA-N
• XLogP: 1.57
• TPSA: 312.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.86
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate (CID 88637850) is [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OCCBr)O[C@@H]3CO)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate?

The InChIKey is HXYBXUCCEYKEQY-IPBNSKPASA-N. The full InChI is InChI=1S/C48H57BrO25/c1-23(51)61-21-33-36(63-25(3)53)38(64-26(4)54)42(66-28(6)56)48(69-33)74-37-34(22-62-24(2)52)70-47(43(67-29(7)57)39(37)65-27(5)55)73-35-32(20-50)68-46(60-19-18-49)41(72-45(59)31-16-12-9-13-17-31)40(35)71-44(58)30-14-10-8-11-15-30/h8-17,32-43,46-48,50H,18-22H2,1-7H3/t32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,46-,47+,48-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate?

[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate has a molecular weight of 1113.86 g/mol, XLogP of 1.57, 21 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 88637850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).