[(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate

C12H22O26S6 — CID 166766414

About [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate

[(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate (PubChem CID 166766414) has the molecular formula C12H22O26S6 and a molecular weight of 774.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate
• PubChem CID: 166766414
• Molecular Formula: C12H22O26S6
• Molecular Weight: 774.68 g/mol
• Exact Mass: 773.87
• IUPAC Name: [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate
• SMILES: O=S(=O)(O)OC[C@H]1CC(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)C[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C12H22O26S6/c13-39(14,15)31-3-5-1-6(2-7(35-41(19,20)21)9(5)36-42(22,23)24)33-12-11(38-44(28,29)30)10(37-43(25,26)27)8(34-12)4-32-40(16,17)18/h5-12H,1-4H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t5-,6?,7-,8-,9-,10-,11+,12-/m1/s1
• InChIKey: NEUDQTKDXOMGOG-GHWLEKRPSA-N
• XLogP: -4.10
• TPSA: 400.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.68
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate (CID 166766414) is [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate is O=S(=O)(O)OC[C@H]1CC(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)C[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate?

The InChIKey is NEUDQTKDXOMGOG-GHWLEKRPSA-N. The full InChI is InChI=1S/C12H22O26S6/c13-39(14,15)31-3-5-1-6(2-7(35-41(19,20)21)9(5)36-42(22,23)24)33-12-11(38-44(28,29)30)10(37-43(25,26)27)8(34-12)4-32-40(16,17)18/h5-12H,1-4H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t5-,6?,7-,8-,9-,10-,11+,12-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate?

[(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate has a molecular weight of 774.68 g/mol, XLogP of -4.10, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 166766414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).