[(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate

C11H20O11S2 — CID 58747864

IUPAC[(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C-]1[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)OC(O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O11S2/c12-1-6-7(14)4(13)2-23(6)3-5-10(22-24(18,19)20)8(15)9(16)11(17)21-5/h4-9,11-17H,1-3H2,(H,18,19,20)/t4-,5-,6-,7+,8-,9-,11?,23?/m1/s1
InChIKeyXQYHPDSICKBSFD-RJWGNMCISA-N
MW392.40 g/mol
LogP-4.51
Rot. Bonds5

About [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate

[(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate (PubChem CID 58747864) has the molecular formula C11H20O11S2 and a molecular weight of 392.40 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate
PubChem CID58747864
Molecular FormulaC11H20O11S2
Molecular Weight392.40 g/mol
Exact Mass392.04
IUPAC Name[(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C-]1[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)OC(O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O11S2/c12-1-6-7(14)4(13)2-23(6)3-5-10(22-24(18,19)20)8(15)9(16)11(17)21-5/h4-9,11-17H,1-3H2,(H,18,19,20)/t4-,5-,6-,7+,8-,9-,11?,23?/m1/s1
InChIKeyXQYHPDSICKBSFD-RJWGNMCISA-N
XLogP-4.51
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 5-4.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate?
The IUPAC name of [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate (CID 58747864) is [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate?
The canonical SMILES for [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate is O=S(=O)(O)O[C-]1[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)OC(O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate?
The InChIKey is XQYHPDSICKBSFD-RJWGNMCISA-N. The full InChI is InChI=1S/C11H20O11S2/c12-1-6-7(14)4(13)2-23(6)3-5-10(22-24(18,19)20)8(15)9(16)11(17)21-5/h4-9,11-17H,1-3H2,(H,18,19,20)/t4-,5-,6-,7+,8-,9-,11?,23?/m1/s1.
What are the key properties of [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate?
[(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate has a molecular weight of 392.40 g/mol, XLogP of -4.51, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate is sourced from PubChem (CID 58747864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).