[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate

C11H21O10S2+ — CID 11696490

IUPAC[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate
SMILESCO[C@H]1O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](OS(=O)(=O)O)[C@H]1O
InChIInChI=1S/C11H20O10S2/c1-19-11-9(15)10(21-23(16,17)18)6(20-11)4-22-3-5(13)8(14)7(22)2-12/h5-15H,2-4H2,1H3/p+1/t5-,6-,7-,8+,9-,10+,11+,22?/m1/s1
InChIKeyPPOQOTUOBSZWKS-NSHVNVEMSA-O
MW377.41 g/mol
LogP-3.38
Rot. Bonds6

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

[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate (PubChem CID 11696490) has the molecular formula C11H21O10S2+ and a molecular weight of 377.41 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate
PubChem CID11696490
Molecular FormulaC11H21O10S2+
Molecular Weight377.41 g/mol
Exact Mass377.06
IUPAC Name[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate
SMILESCO[C@H]1O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](OS(=O)(=O)O)[C@H]1O
InChIInChI=1S/C11H20O10S2/c1-19-11-9(15)10(21-23(16,17)18)6(20-11)4-22-3-5(13)8(14)7(22)2-12/h5-15H,2-4H2,1H3/p+1/t5-,6-,7-,8+,9-,10+,11+,22?/m1/s1
InChIKeyPPOQOTUOBSZWKS-NSHVNVEMSA-O
XLogP-3.38
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate with MolForge

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Related Compounds

(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
(2R,3R,4R,5R)-2-[(1S)-2-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanyl-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 71660297
5-(Ethylsulfanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 295502
[(2S,3S,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] sulfate
CID 11530619
[(2S,3R,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] sulfate
CID 12172448
[(4S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 58747909
(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate
CID 58747922
[(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate
CID 59994426
1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol
CID 67733196

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate (CID 11696490) is [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate is CO[C@H]1O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](OS(=O)(=O)O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate?
The InChIKey is PPOQOTUOBSZWKS-NSHVNVEMSA-O. The full InChI is InChI=1S/C11H20O10S2/c1-19-11-9(15)10(21-23(16,17)18)6(20-11)4-22-3-5(13)8(14)7(22)2-12/h5-15H,2-4H2,1H3/p+1/t5-,6-,7-,8+,9-,10+,11+,22?/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate?
[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate has a molecular weight of 377.41 g/mol, XLogP of -3.38, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate is sourced from PubChem (CID 11696490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).