(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol

C12H25O8S+ — CID 46945259

IUPAC(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol
SMILESCO[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25O8S/c1-20-12(11(19)6(15)2-13)8(17)5-21-4-7(16)10(18)9(21)3-14/h6-19H,2-5H2,1H3/q+1/t6-,7+,8+,9+,10-,11+,12+,21?/m0/s1
InChIKeyZFLJGAPPQIUCTG-HPDDBWTRSA-N
MW329.39 g/mol
LogP-4.21
Rot. Bonds8

About (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol

(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol (PubChem CID 46945259) has the molecular formula C12H25O8S+ and a molecular weight of 329.39 g/mol. Its IUPAC name is (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol
PubChem CID46945259
Molecular FormulaC12H25O8S+
Molecular Weight329.39 g/mol
Exact Mass329.13
IUPAC Name(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol
SMILESCO[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25O8S/c1-20-12(11(19)6(15)2-13)8(17)5-21-4-7(16)10(18)9(21)3-14/h6-19H,2-5H2,1H3/q+1/t6-,7+,8+,9+,10-,11+,12+,21?/m0/s1
InChIKeyZFLJGAPPQIUCTG-HPDDBWTRSA-N
XLogP-4.21
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.39
LogP ≤ 5-4.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol?
The IUPAC name of (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol (CID 46945259) is (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol is CO[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol?
The InChIKey is ZFLJGAPPQIUCTG-HPDDBWTRSA-N. The full InChI is InChI=1S/C12H25O8S/c1-20-12(11(19)6(15)2-13)8(17)5-21-4-7(16)10(18)9(21)3-14/h6-19H,2-5H2,1H3/q+1/t6-,7+,8+,9+,10-,11+,12+,21?/m0/s1.
What are the key properties of (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol?
(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol has a molecular weight of 329.39 g/mol, XLogP of -4.21, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol is sourced from PubChem (CID 46945259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).