[2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate

C12H22O29S6 — CID 3274707

About [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate

[2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate (PubChem CID 3274707) has the molecular formula C12H22O29S6 and a molecular weight of 822.68 g/mol. Its IUPAC name is [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
• PubChem CID: 3274707
• Molecular Formula: C12H22O29S6
• Molecular Weight: 822.68 g/mol
• Exact Mass: 821.86
• IUPAC Name: [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
• SMILES: O=S(=O)(O)OCC1OC(COS(=O)(=O)O)(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
• InChI: InChI=1S/C12H22O29S6/c13-1-4-6(14)8(39-45(24,25)26)9(40-46(27,28)29)11(35-4)37-12(3-34-43(18,19)20)10(41-47(30,31)32)7(38-44(21,22)23)5(36-12)2-33-42(15,16)17/h4-11,13-14H,1-3H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)
• InChIKey: QLUOMWNOCKITQS-UHFFFAOYSA-N
• XLogP: -6.43
• TPSA: 449.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.68
LogP ≤ 5	-6.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate (CID 3274707) is [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate?

The canonical SMILES for [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate is O=S(=O)(O)OCC1OC(COS(=O)(=O)O)(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O.

What is the InChIKey of [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate?

The InChIKey is QLUOMWNOCKITQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O29S6/c13-1-4-6(14)8(39-45(24,25)26)9(40-46(27,28)29)11(35-4)37-12(3-34-43(18,19)20)10(41-47(30,31)32)7(38-44(21,22)23)5(36-12)2-33-42(15,16)17/h4-11,13-14H,1-3H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32).

What are the key properties of [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate?

[2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate has a molecular weight of 822.68 g/mol, XLogP of -6.43, 17 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 3274707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).