disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate

C16H28Na2O11S2 — CID 158961702

About disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate

disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate (PubChem CID 158961702) has the molecular formula C16H28Na2O11S2 and a molecular weight of 506.50 g/mol. Its IUPAC name is disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate.

Molecular Properties

• Compound Name: disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate
• PubChem CID: 158961702
• Molecular Formula: C16H28Na2O11S2
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.09
• IUPAC Name: disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate
• SMILES: CCC1OC(COS(=O)(=O)[O-])C(OC2OC(C)C(C)C(OS(=O)(=O)[O-])C2C)C1C.[Na+].[Na+]
• InChI: InChI=1S/C16H30O11S2.2Na/c1-6-12-9(3)15(13(25-12)7-23-28(17,18)19)26-16-10(4)14(27-29(20,21)22)8(2)11(5)24-16;;/h8-16H,6-7H2,1-5H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
• InChIKey: MCFBZEXEOITDRG-UHFFFAOYSA-L
• XLogP: -5.47
• TPSA: 160.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	-5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate?

The IUPAC name of disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate (CID 158961702) is disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate.

What is the SMILES notation for disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate?

The canonical SMILES for disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate is CCC1OC(COS(=O)(=O)[O-])C(OC2OC(C)C(C)C(OS(=O)(=O)[O-])C2C)C1C.[Na+].[Na+].

What is the InChIKey of disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate?

The InChIKey is MCFBZEXEOITDRG-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H30O11S2.2Na/c1-6-12-9(3)15(13(25-12)7-23-28(17,18)19)26-16-10(4)14(27-29(20,21)22)8(2)11(5)24-16;;/h8-16H,6-7H2,1-5H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2.

What are the key properties of disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate?

disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate has a molecular weight of 506.50 g/mol, XLogP of -5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2-[5-ethyl-4-methyl-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-3,5,6-trimethyloxan-4-yl] sulfate is sourced from PubChem (CID 158961702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).