[(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate

C12H24O11S2 — CID 140586889

About [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate

[(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate (PubChem CID 140586889) has the molecular formula C12H24O11S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate
• PubChem CID: 140586889
• Molecular Formula: C12H24O11S2
• Molecular Weight: 408.45 g/mol
• Exact Mass: 408.08
• IUPAC Name: [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate
• SMILES: CO[C@H](C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C12H24O11S2/c1-22-8(5-24-4-7(16)10(17)9(24)3-14)12(23-25(19,20)21)11(18)6(15)2-13/h6-18H,2-5H2,1H3/t6-,7-,8-,9-,10+,11-,12-,24?/m1/s1
• InChIKey: OGTMXFLYDUYXDH-PNYLRLLJSA-N
• XLogP: -4.72
• TPSA: 197.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	408.45
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	6
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 [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate?

The IUPAC name of [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate (CID 140586889) is [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate.

What is the SMILES notation for [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate?

The canonical SMILES for [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate is CO[C@H](C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H](O)CO.

What is the InChIKey of [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate?

The InChIKey is OGTMXFLYDUYXDH-PNYLRLLJSA-N. The full InChI is InChI=1S/C12H24O11S2/c1-22-8(5-24-4-7(16)10(17)9(24)3-14)12(23-25(19,20)21)11(18)6(15)2-13/h6-18H,2-5H2,1H3/t6-,7-,8-,9-,10+,11-,12-,24?/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate?

[(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate has a molecular weight of 408.45 g/mol, XLogP of -4.72, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate is sourced from PubChem (CID 140586889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).