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

C11H22O10S2 — CID 140768419

IUPAC[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate
SMILESCO[C@H](C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](OS(=O)(=O)[O-])[C@H](O)CO
InChIInChI=1S/C11H22O10S2/c1-20-8(11(6(14)2-12)21-23(17,18)19)5-22-4-7(15)10(16)9(22)3-13/h6-16H,2-5H2,1H3/t6-,7-,8-,9-,10+,11+,22?/m1/s1
InChIKeyODAZSUBPCLJPIX-BSPVVEQJSA-N
MW378.42 g/mol
LogP-4.09
Rot. Bonds9

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

[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate (PubChem CID 140768419) has the molecular formula C11H22O10S2 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate.

Molecular Properties

Compound Name[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate
PubChem CID140768419
Molecular FormulaC11H22O10S2
Molecular Weight378.42 g/mol
Exact Mass378.07
IUPAC Name[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate
SMILESCO[C@H](C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](OS(=O)(=O)[O-])[C@H](O)CO
InChIInChI=1S/C11H22O10S2/c1-20-8(11(6(14)2-12)21-23(17,18)19)5-22-4-7(15)10(16)9(22)3-13/h6-16H,2-5H2,1H3/t6-,7-,8-,9-,10+,11+,22?/m1/s1
InChIKeyODAZSUBPCLJPIX-BSPVVEQJSA-N
XLogP-4.09
TPSA176.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-4.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate?
The IUPAC name of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate (CID 140768419) is [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate.
What is the SMILES notation for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate?
The canonical SMILES for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-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)CO.
What is the InChIKey of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate?
The InChIKey is ODAZSUBPCLJPIX-BSPVVEQJSA-N. The full InChI is InChI=1S/C11H22O10S2/c1-20-8(11(6(14)2-12)21-23(17,18)19)5-22-4-7(15)10(16)9(22)3-13/h6-16H,2-5H2,1H3/t6-,7-,8-,9-,10+,11+,22?/m1/s1.
What are the key properties of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate?
[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate has a molecular weight of 378.42 g/mol, XLogP of -4.09, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate is sourced from PubChem (CID 140768419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).