[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

C26H38O21S2 — CID 139063557

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 139063557) has the molecular formula C26H38O21S2 and a molecular weight of 750.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
• PubChem CID: 139063557
• Molecular Formula: C26H38O21S2
• Molecular Weight: 750.70 g/mol
• Exact Mass: 750.13
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COS(C)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COS(C)(=O)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H38O21S2/c1-11(27)39-19-17(9-37-48(7,33)34)45-25(23(43-15(5)31)21(19)41-13(3)29)47-26-24(44-16(6)32)22(42-14(4)30)20(40-12(2)28)18(46-26)10-38-49(8,35)36/h17-26H,9-10H2,1-8H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
• InChIKey: HJXHXEKAOJTHIT-PCIRLDFKSA-N
• XLogP: -2.00
• TPSA: 272.23 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.70
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (CID 139063557) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COS(C)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COS(C)(=O)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The InChIKey is HJXHXEKAOJTHIT-PCIRLDFKSA-N. The full InChI is InChI=1S/C26H38O21S2/c1-11(27)39-19-17(9-37-48(7,33)34)45-25(23(43-15(5)31)21(19)41-13(3)29)47-26-24(44-16(6)32)22(42-14(4)30)20(40-12(2)28)18(46-26)10-38-49(8,35)36/h17-26H,9-10H2,1-8H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 750.70 g/mol, XLogP of -2.00, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methylsulfonyloxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methylsulfonyloxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 139063557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).