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

C14H24O11S2 — CID 140763229

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

[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate (PubChem CID 140763229) has the molecular formula C14H24O11S2 and a molecular weight of 432.47 g/mol. Its IUPAC name is [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate.

Molecular Properties

• Compound Name: [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate
• PubChem CID: 140763229
• Molecular Formula: C14H24O11S2
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.08
• IUPAC Name: [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate
• SMILES: COC(=O)C(C)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/C14H24O11S2/c1-7(13(18)22-2)14-23-4-9(25-27(19,20)21)10(24-14)6-26-5-8(16)12(17)11(26)3-15/h7-12,14-17H,3-6H2,1-2H3/t7?,8-,9+,10-,11-,12+,14?,26?/m1/s1
• InChIKey: CQWHEBPYGOOZEO-MBFZRGRASA-N
• XLogP: -2.90
• TPSA: 171.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate?

The IUPAC name of [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate (CID 140763229) is [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate.

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

The canonical SMILES for [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate is COC(=O)C(C)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)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate?

The InChIKey is CQWHEBPYGOOZEO-MBFZRGRASA-N. The full InChI is InChI=1S/C14H24O11S2/c1-7(13(18)22-2)14-23-4-9(25-27(19,20)21)10(24-14)6-26-5-8(16)12(17)11(26)3-15/h7-12,14-17H,3-6H2,1-2H3/t7?,8-,9+,10-,11-,12+,14?,26?/m1/s1.

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

[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate has a molecular weight of 432.47 g/mol, XLogP of -2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate is sourced from PubChem (CID 140763229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).