[(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

C12H23O9S2+ — CID 58747909

IUPAC[(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
SMILESCC1(C)OCC(OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C12H22O9S2/c1-12(2)19-4-8(21-23(16,17)18)9(20-12)6-22-5-7(14)11(15)10(22)3-13/h7-11,13-15H,3-6H2,1-2H3/p+1/t7-,8?,9-,10-,11+,22?/m1/s1
InChIKeySRMCEORFLQUTFI-KTOIFKKSSA-O
MW375.44 g/mol
LogP-1.96
Rot. Bonds5

About [(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

[(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 (PubChem CID 58747909) has the molecular formula C12H23O9S2+ and a molecular weight of 375.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58747909
Molecular FormulaC12H23O9S2+
Molecular Weight375.44 g/mol
Exact Mass375.08
IUPAC Name[(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
SMILESCC1(C)OCC(OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C12H22O9S2/c1-12(2)19-4-8(21-23(16,17)18)9(20-12)6-22-5-7(14)11(15)10(22)3-13/h7-11,13-15H,3-6H2,1-2H3/p+1/t7-,8?,9-,10-,11+,22?/m1/s1
InChIKeySRMCEORFLQUTFI-KTOIFKKSSA-O
XLogP-1.96
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)OCC(OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.
What is the InChIKey of [(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?
The InChIKey is SRMCEORFLQUTFI-KTOIFKKSSA-O. The full InChI is InChI=1S/C12H22O9S2/c1-12(2)19-4-8(21-23(16,17)18)9(20-12)6-22-5-7(14)11(15)10(22)3-13/h7-11,13-15H,3-6H2,1-2H3/p+1/t7-,8?,9-,10-,11+,22?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 375.44 g/mol, XLogP of -1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58747909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).