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

C16H29O11S2+ — CID 140763233

IUPACethyl 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
SMILESCCOC(=O)C(CC)C1OC[C@H](OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C16H28O11S2/c1-3-9(15(20)24-4-2)16-25-6-11(27-29(21,22)23)12(26-16)8-28-7-10(18)14(19)13(28)5-17/h9-14,16-19H,3-8H2,1-2H3/p+1/t9?,10-,11+,12-,13-,14+,16?,28?/m1/s1
InChIKeyXNMYKUAIZUOAQE-FQHOATKNSA-O
MW461.53 g/mol
LogP-1.78
Rot. Bonds9

About 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

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 (PubChem CID 140763233) has the molecular formula C16H29O11S2+ and a molecular weight of 461.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID140763233
Molecular FormulaC16H29O11S2+
Molecular Weight461.53 g/mol
Exact Mass461.11
IUPAC Nameethyl 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
SMILESCCOC(=O)C(CC)C1OC[C@H](OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C16H28O11S2/c1-3-9(15(20)24-4-2)16-25-6-11(27-29(21,22)23)12(26-16)8-28-7-10(18)14(19)13(28)5-17/h9-14,16-19H,3-8H2,1-2H3/p+1/t9?,10-,11+,12-,13-,14+,16?,28?/m1/s1
InChIKeyXNMYKUAIZUOAQE-FQHOATKNSA-O
XLogP-1.78
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
bis(carbon dioxide);[(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,3-dihydroxybutan-2-yl] sulfate;bis([(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 160064449
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(CC)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 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?
The InChIKey is XNMYKUAIZUOAQE-FQHOATKNSA-O. The full InChI is InChI=1S/C16H28O11S2/c1-3-9(15(20)24-4-2)16-25-6-11(27-29(21,22)23)12(26-16)8-28-7-10(18)14(19)13(28)5-17/h9-14,16-19H,3-8H2,1-2H3/p+1/t9?,10-,11+,12-,13-,14+,16?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 461.53 g/mol, XLogP of -1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140763233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).