(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

C12H23ClO7S — CID 86342870

IUPAC(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCC1OC[C@@H](O)[C@@H]([C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.[Cl-]
InChIInChI=1S/C12H23O7S.ClH/c1-6-18-3-7(14)12(19-6)9(16)5-20-4-8(15)11(17)10(20)2-13;/h6-17H,2-5H2,1H3;1H/q+1;/p-1/t6?,7-,8-,9-,10-,11+,12+,20?;/m1./s1
InChIKeyYKBYEUVRVBUHIM-WNEHEYNUSA-M
MW346.83 g/mol
LogP-5.81
Rot. Bonds4

About (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 86342870) has the molecular formula C12H23ClO7S and a molecular weight of 346.83 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID86342870
Molecular FormulaC12H23ClO7S
Molecular Weight346.83 g/mol
Exact Mass346.09
IUPAC Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCC1OC[C@@H](O)[C@@H]([C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.[Cl-]
InChIInChI=1S/C12H23O7S.ClH/c1-6-18-3-7(14)12(19-6)9(16)5-20-4-8(15)11(17)10(20)2-13;/h6-17H,2-5H2,1H3;1H/q+1;/p-1/t6?,7-,8-,9-,10-,11+,12+,20?;/m1./s1
InChIKeyYKBYEUVRVBUHIM-WNEHEYNUSA-M
XLogP-5.81
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 5-5.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride with MolForge

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Related Compounds

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CID 5289397
(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2R,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022417
(2S,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022418
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
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GlyTouCan:G94421YA
CID 494

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 86342870) is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.
What is the SMILES notation for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is CC1OC[C@@H](O)[C@@H]([C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.[Cl-].
What is the InChIKey of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is YKBYEUVRVBUHIM-WNEHEYNUSA-M. The full InChI is InChI=1S/C12H23O7S.ClH/c1-6-18-3-7(14)12(19-6)9(16)5-20-4-8(15)11(17)10(20)2-13;/h6-17H,2-5H2,1H3;1H/q+1;/p-1/t6?,7-,8-,9-,10-,11+,12+,20?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 346.83 g/mol, XLogP of -5.81, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 86342870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).