hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate

C12H16Na6O27S6 — CID 59820800

About hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate

hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate (PubChem CID 59820800) has the molecular formula C12H16Na6O27S6 and a molecular weight of 922.58 g/mol. Its IUPAC name is hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate
• PubChem CID: 59820800
• Molecular Formula: C12H16Na6O27S6
• Molecular Weight: 922.58 g/mol
• Exact Mass: 921.76
• IUPAC Name: hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate
• SMILES: O=S(=O)([O-])OC[C@H]1C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])O1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C12H22O27S6.6Na/c13-40(14,15)31-2-5-1-6(37-43(22,23)24)11(39-45(28,29)30)12(34-5)36-9-7(3-32-41(16,17)18)35-8(4-33-42(19,20)21)10(9)38-44(25,26)27;;;;;;/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);;;;;;/q;6*+1/p-6/t5-,6+,7-,8-,9-,10-,11-,12+;;;;;;/m1....../s1
• InChIKey: IUIAFWDLURCYHE-UISJHQLQSA-H
• XLogP: -24.76
• TPSA: 426.27 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.58
LogP ≤ 5	-24.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate?

The IUPAC name of hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate (CID 59820800) is hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate?

The canonical SMILES for hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate is O=S(=O)([O-])OC[C@H]1C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])O1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate?

The InChIKey is IUIAFWDLURCYHE-UISJHQLQSA-H. The full InChI is InChI=1S/C12H22O27S6.6Na/c13-40(14,15)31-2-5-1-6(37-43(22,23)24)11(39-45(28,29)30)12(34-5)36-9-7(3-32-41(16,17)18)35-8(4-33-42(19,20)21)10(9)38-44(25,26)27;;;;;;/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);;;;;;/q;6*+1/p-6/t5-,6+,7-,8-,9-,10-,11-,12+;;;;;;/m1....../s1.

What are the key properties of hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate?

hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate has a molecular weight of 922.58 g/mol, XLogP of -24.76, 17 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 59820800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).