(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride

C11H23ClO8S — CID 52938729

IUPAC(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C11H23O8S.ClH/c12-1-5(14)10(18)11(19)7(16)4-20-3-6(15)9(17)8(20)2-13;/h5-19H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8+,9-,10+,11-,20?;/m0./s1
InChIKeyATEIRTWZLSRKMU-JSQVWYGLSA-M
MW350.82 g/mol
LogP-7.86
Rot. Bonds7

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

(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride (PubChem CID 52938729) has the molecular formula C11H23ClO8S and a molecular weight of 350.82 g/mol. Its IUPAC name is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride.

Molecular Properties

Compound Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride
PubChem CID52938729
Molecular FormulaC11H23ClO8S
Molecular Weight350.82 g/mol
Exact Mass350.08
IUPAC Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C11H23O8S.ClH/c12-1-5(14)10(18)11(19)7(16)4-20-3-6(15)9(17)8(20)2-13;/h5-19H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8+,9-,10+,11-,20?;/m0./s1
InChIKeyATEIRTWZLSRKMU-JSQVWYGLSA-M
XLogP-7.86
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.82
LogP ≤ 5-7.86
H-Bond Donors ≤ 58
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,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride?
The IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride (CID 52938729) is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride.
What is the SMILES notation for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride?
The canonical SMILES for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-].
What is the InChIKey of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride?
The InChIKey is ATEIRTWZLSRKMU-JSQVWYGLSA-M. The full InChI is InChI=1S/C11H23O8S.ClH/c12-1-5(14)10(18)11(19)7(16)4-20-3-6(15)9(17)8(20)2-13;/h5-19H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8+,9-,10+,11-,20?;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride?
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride has a molecular weight of 350.82 g/mol, XLogP of -7.86, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]hexane-1,2,3,4,5-pentol chloride is sourced from PubChem (CID 52938729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).