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

C15H25O13S2+ — CID 141468383

IUPACdimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1(C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)OCC(OS(=O)(=O)O)CO1
InChIInChI=1S/C15H24O13S2/c1-24-13(19)11(14(20)25-2)15(7-29-6-9(17)12(18)10(29)3-16)26-4-8(5-27-15)28-30(21,22)23/h8-12,16-18H,3-7H2,1-2H3/p+1/t8?,9-,10-,12+,15?,29?/m1/s1
InChIKeyCNDPXFZSHOYQKW-CDDFHKAWSA-O
MW477.49 g/mol
LogP-3.41
Rot. Bonds8

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

dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate (PubChem CID 141468383) has the molecular formula C15H25O13S2+ and a molecular weight of 477.49 g/mol. Its IUPAC name is dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate
PubChem CID141468383
Molecular FormulaC15H25O13S2+
Molecular Weight477.49 g/mol
Exact Mass477.07
IUPAC Namedimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1(C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)OCC(OS(=O)(=O)O)CO1
InChIInChI=1S/C15H24O13S2/c1-24-13(19)11(14(20)25-2)15(7-29-6-9(17)12(18)10(29)3-16)26-4-8(5-27-15)28-30(21,22)23/h8-12,16-18H,3-7H2,1-2H3/p+1/t8?,9-,10-,12+,15?,29?/m1/s1
InChIKeyCNDPXFZSHOYQKW-CDDFHKAWSA-O
XLogP-3.41
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 5-3.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate with MolForge

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Related Compounds

[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-methoxy-1-oxopropan-2-yl)-1,3-dioxan-5-yl] sulfate
CID 140763229
[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1-ethoxy-1-oxobutan-2-yl)-1,3-dioxan-5-yl] sulfate
CID 140763232
[(4S,5S)-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] sulfate
CID 140834558
[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate
CID 141468382
dimethyl 2-[5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]oxysulfonyloxy-2-methyl-1,3-dioxan-2-yl]propanedioate
CID 175992986
methyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanoate
CID 140763230
ethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]butanoate
CID 140763233
diethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate
CID 140834559

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate (CID 141468383) is dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate is COC(=O)C(C(=O)OC)C1(C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)OCC(OS(=O)(=O)O)CO1.
What is the InChIKey of dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate?
The InChIKey is CNDPXFZSHOYQKW-CDDFHKAWSA-O. The full InChI is InChI=1S/C15H24O13S2/c1-24-13(19)11(14(20)25-2)15(7-29-6-9(17)12(18)10(29)3-16)26-4-8(5-27-15)28-30(21,22)23/h8-12,16-18H,3-7H2,1-2H3/p+1/t8?,9-,10-,12+,15?,29?/m1/s1.
What are the key properties of dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate?
dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate has a molecular weight of 477.49 g/mol, XLogP of -3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate is sourced from PubChem (CID 141468383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).