(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate

C10H18O8S — CID 16752702

IUPAC(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
SMILESO=C([O-])[C@H](O)C(O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C10H18O8S/c11-1-6-7(14)4(12)2-19(6)3-5(13)8(15)9(16)10(17)18/h4-9,11-16H,1-3H2/t4-,5-,6-,7+,8?,9-,19?/m1/s1
InChIKeyJUKFPHLLHDDGBG-QZVCEAHQSA-N
MW298.31 g/mol
LogP-5.47
Rot. Bonds6

About (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate

(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate (PubChem CID 16752702) has the molecular formula C10H18O8S and a molecular weight of 298.31 g/mol. Its IUPAC name is (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate.

Molecular Properties

Compound Name(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
PubChem CID16752702
Molecular FormulaC10H18O8S
Molecular Weight298.31 g/mol
Exact Mass298.07
IUPAC Name(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
SMILESO=C([O-])[C@H](O)C(O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C10H18O8S/c11-1-6-7(14)4(12)2-19(6)3-5(13)8(15)9(16)10(17)18/h4-9,11-16H,1-3H2/t4-,5-,6-,7+,8?,9-,19?/m1/s1
InChIKeyJUKFPHLLHDDGBG-QZVCEAHQSA-N
XLogP-5.47
TPSA161.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.31
LogP ≤ 5-5.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate
CID 90956990
methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate
CID 162406551
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one
CID 10057856
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-one
CID 10352025
(2R,3S,4S)-5-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 17753411
(2R,3S,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 17753413
6-[3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate
CID 58990949
(2S,3S)-2-(carboxymethylsulfanyl)-2,3-dihydroxybutanedioic acid
CID 141807206
(2R,3S,4S)-5-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate;(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 157873135
2,3-Dihydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
CID 175167877
2-Hydroxybutanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
CID 175178171
(2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid
CID 16638221

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate?
The IUPAC name of (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate (CID 16752702) is (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate.
What is the SMILES notation for (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate?
The canonical SMILES for (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate is O=C([O-])[C@H](O)C(O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate?
The InChIKey is JUKFPHLLHDDGBG-QZVCEAHQSA-N. The full InChI is InChI=1S/C10H18O8S/c11-1-6-7(14)4(12)2-19(6)3-5(13)8(15)9(16)10(17)18/h4-9,11-16H,1-3H2/t4-,5-,6-,7+,8?,9-,19?/m1/s1.
What are the key properties of (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate?
(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate has a molecular weight of 298.31 g/mol, XLogP of -5.47, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate is sourced from PubChem (CID 16752702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).