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

C17H34O9S2 — CID 162667112

IUPAC[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate
SMILESCCCCCCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C17H34O9S2/c1-2-3-4-5-6-7-8-12(19)17(26-28(23,24)25)14(21)11-27-10-13(20)16(22)15(27)9-18/h12-22H,2-11H2,1H3/t12-,13-,14-,15-,16+,17+,27?/m1/s1
InChIKeyYYRYARWUVMEZJU-WSJAJXGLSA-N
MW446.58 g/mol
LogP-0.98
Rot. Bonds14

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

[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate (PubChem CID 162667112) has the molecular formula C17H34O9S2 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate.

Molecular Properties

Compound Name[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate
PubChem CID162667112
Molecular FormulaC17H34O9S2
Molecular Weight446.58 g/mol
Exact Mass446.16
IUPAC Name[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate
SMILESCCCCCCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C17H34O9S2/c1-2-3-4-5-6-7-8-12(19)17(26-28(23,24)25)14(21)11-27-10-13(20)16(22)15(27)9-18/h12-22H,2-11H2,1H3/t12-,13-,14-,15-,16+,17+,27?/m1/s1
InChIKeyYYRYARWUVMEZJU-WSJAJXGLSA-N
XLogP-0.98
TPSA167.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate with MolForge

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Related Compounds

(1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate
CID 25010555
(1S,2R,3S,4R)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate
CID 25010557
Kotalanol
CID 42632210
Ponkoranol
CID 11710941
[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate
CID 46861742
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-tridecoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54586701
[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydecan-3-yl] sulfate
CID 162648329
[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate
CID 162648638
(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4-triol;methanesulfonate
CID 162656201
[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate
CID 162656400
(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate
CID 162657234
[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxytetradecan-3-yl] sulfate
CID 162662729

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]-2,4-dihydroxydodecan-3-yl] sulfate?
The IUPAC name of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate (CID 162667112) is [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-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]-2,4-dihydroxydodecan-3-yl] sulfate?
The canonical SMILES for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate is CCCCCCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate?
The InChIKey is YYRYARWUVMEZJU-WSJAJXGLSA-N. The full InChI is InChI=1S/C17H34O9S2/c1-2-3-4-5-6-7-8-12(19)17(26-28(23,24)25)14(21)11-27-10-13(20)16(22)15(27)9-18/h12-22H,2-11H2,1H3/t12-,13-,14-,15-,16+,17+,27?/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]-2,4-dihydroxydodecan-3-yl] sulfate?
[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] sulfate has a molecular weight of 446.58 g/mol, XLogP of -0.98, 14 rotatable bonds, 5 hydrogen bond donors, and 9 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]-2,4-dihydroxydodecan-3-yl] sulfate is sourced from PubChem (CID 162667112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).