[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

C15H24O13S2 — CID 141468382

IUPAC[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
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/t8?,9-,10-,12+,15?,29?/m1/s1
InChIKeyCNDPXFZSHOYQKW-CDDFHKAWSA-N
MW476.48 g/mol
LogP-3.75
Rot. Bonds8

About [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

[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 (PubChem CID 141468382) has the molecular formula C15H24O13S2 and a molecular weight of 476.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID141468382
Molecular FormulaC15H24O13S2
Molecular Weight476.48 g/mol
Exact Mass476.07
IUPAC Name[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
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/t8?,9-,10-,12+,15?,29?/m1/s1
InChIKeyCNDPXFZSHOYQKW-CDDFHKAWSA-N
XLogP-3.75
TPSA198.18 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 5-3.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [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 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
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
2-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168474
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
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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 [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?
The InChIKey is CNDPXFZSHOYQKW-CDDFHKAWSA-N. 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/t8?,9-,10-,12+,15?,29?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 476.48 g/mol, XLogP of -3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 141468382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).