[(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] sulfate

C11H20O10S2 — CID 11696489

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] 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/t5-,6-,7-,8+,9-,10+,11+,22?/m1/s1
InChIKeyPPOQOTUOBSZWKS-NSHVNVEMSA-N
MW376.41 g/mol
LogP-3.72
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] 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] sulfate (PubChem CID 11696489) has the molecular formula C11H20O10S2 and a molecular weight of 376.41 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] 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] sulfate
PubChem CID11696489
Molecular FormulaC11H20O10S2
Molecular Weight376.41 g/mol
Exact Mass376.05
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] 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/t5-,6-,7-,8+,9-,10+,11+,22?/m1/s1
InChIKeyPPOQOTUOBSZWKS-NSHVNVEMSA-N
XLogP-3.72
TPSA165.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-3.72
H-Bond Donors ≤ 54
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'}

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] sulfate with MolForge

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Related Compounds

(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2R,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022417
(2S,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022418
(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
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3,3-bis(ethylsulfanyl)propane-1,2-diol
CID 298230
(3S,4S,5S)-2-butylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574804
(3S,4S,5S)-2-hexylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574821
(3S,4S,5R)-2-butylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574823

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] 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] sulfate (CID 11696489) 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] 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] 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] 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] sulfate?
The InChIKey is PPOQOTUOBSZWKS-NSHVNVEMSA-N. 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/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] 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] sulfate has a molecular weight of 376.41 g/mol, XLogP of -3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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] sulfate is sourced from PubChem (CID 11696489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).