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

C17H29O13S2+ — CID 140834559

IUPACdiethyl 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
SMILESCCOC(=O)C(C(=O)OCC)C1OC[C@H](OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C17H28O13S2/c1-3-26-15(21)13(16(22)27-4-2)17-28-6-10(30-32(23,24)25)11(29-17)8-31-7-9(19)14(20)12(31)5-18/h9-14,17-20H,3-8H2,1-2H3/p+1/t9-,10+,11-,12-,14+,17?,31?/m1/s1
InChIKeyFJEZJJGOIBKRJG-QZLWXJJNSA-O
MW505.54 g/mol
LogP-2.63
Rot. Bonds10

About 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

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 (PubChem CID 140834559) has the molecular formula C17H29O13S2+ and a molecular weight of 505.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID140834559
Molecular FormulaC17H29O13S2+
Molecular Weight505.54 g/mol
Exact Mass505.10
IUPAC Namediethyl 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
SMILESCCOC(=O)C(C(=O)OCC)C1OC[C@H](OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C17H28O13S2/c1-3-26-15(21)13(16(22)27-4-2)17-28-6-10(30-32(23,24)25)11(29-17)8-31-7-9(19)14(20)12(31)5-18/h9-14,17-20H,3-8H2,1-2H3/p+1/t9-,10+,11-,12-,14+,17?,31?/m1/s1
InChIKeyFJEZJJGOIBKRJG-QZLWXJJNSA-O
XLogP-2.63
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 5-2.63
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 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 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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C(=O)OCC)C1OC[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 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?
The InChIKey is FJEZJJGOIBKRJG-QZLWXJJNSA-O. The full InChI is InChI=1S/C17H28O13S2/c1-3-26-15(21)13(16(22)27-4-2)17-28-6-10(30-32(23,24)25)11(29-17)8-31-7-9(19)14(20)12(31)5-18/h9-14,17-20H,3-8H2,1-2H3/p+1/t9-,10+,11-,12-,14+,17?,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 505.54 g/mol, XLogP of -2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140834559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).