6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate

C11H20O8S — CID 58990949

IUPAC6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate
SMILESO=C([O-])CC(O)C(O)C(O)C[S+]1CC(O)C(O)C1CO
InChIInChI=1S/C11H20O8S/c12-2-8-11(19)7(15)4-20(8)3-6(14)10(18)5(13)1-9(16)17/h5-8,10-15,18-19H,1-4H2
InChIKeyGBPPPZCNERRIAG-UHFFFAOYSA-N
MW312.34 g/mol
LogP-5.08
Rot. Bonds7

About 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate

6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate (PubChem CID 58990949) has the molecular formula C11H20O8S and a molecular weight of 312.34 g/mol. Its IUPAC name is 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate.

Molecular Properties

Compound Name6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate
PubChem CID58990949
Molecular FormulaC11H20O8S
Molecular Weight312.34 g/mol
Exact Mass312.09
IUPAC Name6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate
SMILESO=C([O-])CC(O)C(O)C(O)C[S+]1CC(O)C(O)C1CO
InChIInChI=1S/C11H20O8S/c12-2-8-11(19)7(15)4-20(8)3-6(14)10(18)5(13)1-9(16)17/h5-8,10-15,18-19H,1-4H2
InChIKeyGBPPPZCNERRIAG-UHFFFAOYSA-N
XLogP-5.08
TPSA161.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.34
LogP ≤ 5-5.08
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

Thiodigalactose
CID 53787289
(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 16752702
(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
S-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 53787288
S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141165883
S-propan-2-yl (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141188751
S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141247628
2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid
CID 175142856
2-(Carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175142857
ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate
CID 10560210
(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 10858966

Frequently Asked Questions

What is the IUPAC name of 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate?
The IUPAC name of 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate (CID 58990949) is 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate.
What is the SMILES notation for 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate?
The canonical SMILES for 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate is O=C([O-])CC(O)C(O)C(O)C[S+]1CC(O)C(O)C1CO.
What is the InChIKey of 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate?
The InChIKey is GBPPPZCNERRIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O8S/c12-2-8-11(19)7(15)4-20(8)3-6(14)10(18)5(13)1-9(16)17/h5-8,10-15,18-19H,1-4H2.
What are the key properties of 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate?
6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate has a molecular weight of 312.34 g/mol, XLogP of -5.08, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate is sourced from PubChem (CID 58990949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).