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

C14H25O11S2+ — CID 140763230

IUPACmethyl 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
SMILESCOC(=O)C(C)C1OC[C@H](OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C14H24O11S2/c1-7(13(18)22-2)14-23-4-9(25-27(19,20)21)10(24-14)6-26-5-8(16)12(17)11(26)3-15/h7-12,14-17H,3-6H2,1-2H3/p+1/t7?,8-,9+,10-,11-,12+,14?,26?/m1/s1
InChIKeyCQWHEBPYGOOZEO-MBFZRGRASA-O
MW433.48 g/mol
LogP-2.56
Rot. Bonds7

About 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

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 (PubChem CID 140763230) has the molecular formula C14H25O11S2+ and a molecular weight of 433.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID140763230
Molecular FormulaC14H25O11S2+
Molecular Weight433.48 g/mol
Exact Mass433.08
IUPAC Namemethyl 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
SMILESCOC(=O)C(C)C1OC[C@H](OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1
InChIInChI=1S/C14H24O11S2/c1-7(13(18)22-2)14-23-4-9(25-27(19,20)21)10(24-14)6-26-5-8(16)12(17)11(26)3-15/h7-12,14-17H,3-6H2,1-2H3/p+1/t7?,8-,9+,10-,11-,12+,14?,26?/m1/s1
InChIKeyCQWHEBPYGOOZEO-MBFZRGRASA-O
XLogP-2.56
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 5-2.56
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 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 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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)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 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?
The InChIKey is CQWHEBPYGOOZEO-MBFZRGRASA-O. The full InChI is InChI=1S/C14H24O11S2/c1-7(13(18)22-2)14-23-4-9(25-27(19,20)21)10(24-14)6-26-5-8(16)12(17)11(26)3-15/h7-12,14-17H,3-6H2,1-2H3/p+1/t7?,8-,9+,10-,11-,12+,14?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 433.48 g/mol, XLogP of -2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140763230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).