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

C12H22O9S2 — CID 11383230

IUPAC[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate
SMILESCC1(C)OC[C@H](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/t7-,8+,9-,10-,11+,22?/m1/s1
InChIKeySRMCEORFLQUTFI-MBHZOIENSA-N
MW374.43 g/mol
LogP-2.30
Rot. Bonds5

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

[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate (PubChem CID 11383230) has the molecular formula C12H22O9S2 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate.

Molecular Properties

Compound Name[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate
PubChem CID11383230
Molecular FormulaC12H22O9S2
Molecular Weight374.43 g/mol
Exact Mass374.07
IUPAC Name[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate
SMILESCC1(C)OC[C@H](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/t7-,8+,9-,10-,11+,22?/m1/s1
InChIKeySRMCEORFLQUTFI-MBHZOIENSA-N
XLogP-2.30
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate?
The IUPAC name of [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate (CID 11383230) is [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate.
What is the SMILES notation for [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate?
The canonical SMILES for [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate is CC1(C)OC[C@H](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,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate?
The InChIKey is SRMCEORFLQUTFI-MBHZOIENSA-N. 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/t7-,8+,9-,10-,11+,22?/m1/s1.
What are the key properties of [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate?
[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate has a molecular weight of 374.43 g/mol, XLogP of -2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate is sourced from PubChem (CID 11383230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).