[(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate

C17H28O13S2 — CID 140834558

About [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate

[(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate (PubChem CID 140834558) has the molecular formula C17H28O13S2 and a molecular weight of 504.53 g/mol. Its IUPAC name is [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate.

Molecular Properties

• Compound Name: [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate
• PubChem CID: 140834558
• Molecular Formula: C17H28O13S2
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.10
• IUPAC Name: [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate
• SMILES: CCOC(=O)C(C(=O)OCC)C1OC[C@H](OS(=O)(=O)[O-])[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
• InChI: InChI=1S/C17H28O13S2/c1-3-26-15(21)13(16(22)27-4-2)17-28-6-10(30-32(23,24)25)11(29-17)8-31-7-9(19)14(20)12(31)5-18/h9-14,17-20H,3-8H2,1-2H3/t9-,10+,11-,12-,14+,17?,31?/m1/s1
• InChIKey: FJEZJJGOIBKRJG-QZLWXJJNSA-N
• XLogP: -2.97
• TPSA: 198.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate?

The IUPAC name of [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate (CID 140834558) is [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate.

What is the SMILES notation for [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate?

The canonical SMILES for [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate is CCOC(=O)C(C(=O)OCC)C1OC[C@H](OS(=O)(=O)[O-])[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.

What is the InChIKey of [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate?

The InChIKey is FJEZJJGOIBKRJG-QZLWXJJNSA-N. The full InChI is InChI=1S/C17H28O13S2/c1-3-26-15(21)13(16(22)27-4-2)17-28-6-10(30-32(23,24)25)11(29-17)8-31-7-9(19)14(20)12(31)5-18/h9-14,17-20H,3-8H2,1-2H3/t9-,10+,11-,12-,14+,17?,31?/m1/s1.

What are the key properties of [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate?

[(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate has a molecular weight of 504.53 g/mol, XLogP of -2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate is sourced from PubChem (CID 140834558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).