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

C17H23ClF3NO7S — CID 86344003

IUPAC(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H]1OC(c2ccncc2C(F)(F)F)OC[C@H]1O.[Cl-]
InChIInChI=1S/C17H23F3NO7S.ClH/c18-17(19,20)9-3-21-2-1-8(9)16-27-5-10(23)15(28-16)12(25)7-29-6-11(24)14(26)13(29)4-22;/h1-3,10-16,22-26H,4-7H2;1H/q+1;/p-1/t10-,11-,12-,13-,14+,15+,16?,29?;/m1./s1
InChIKeyJULOBGXKNQXTNB-JWURCOFZSA-M
MW477.89 g/mol
LogP-4.05
Rot. Bonds5

About (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-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-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 86344003) has the molecular formula C17H23ClF3NO7S and a molecular weight of 477.89 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-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-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID86344003
Molecular FormulaC17H23ClF3NO7S
Molecular Weight477.89 g/mol
Exact Mass477.08
IUPAC Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H]1OC(c2ccncc2C(F)(F)F)OC[C@H]1O.[Cl-]
InChIInChI=1S/C17H23F3NO7S.ClH/c18-17(19,20)9-3-21-2-1-8(9)16-27-5-10(23)15(28-16)12(25)7-29-6-11(24)14(26)13(29)4-22;/h1-3,10-16,22-26H,4-7H2;1H/q+1;/p-1/t10-,11-,12-,13-,14+,15+,16?,29?;/m1./s1
InChIKeyJULOBGXKNQXTNB-JWURCOFZSA-M
XLogP-4.05
TPSA132.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.89
LogP ≤ 5-4.05
H-Bond Donors ≤ 55
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

(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343836
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methoxy-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343834
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
CID 86343644
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343639
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127051169
(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol
CID 159455186
(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54580834
[4-(trifluoromethyl)-3-pyridinyl]methanediol
CID 162592484
piperidin-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methanol
CID 102707413
4-(trifluoromethyl)pyridin-3-ol
CID 25210497
2-(cyclopropylamino)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanol
CID 102709143
4,4-dimethyl-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-ol
CID 114211469

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-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-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 86344003) is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-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-[3-(trifluoromethyl)-4-pyridinyl]-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-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H]1OC(c2ccncc2C(F)(F)F)OC[C@H]1O.[Cl-].
What is the InChIKey of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is JULOBGXKNQXTNB-JWURCOFZSA-M. The full InChI is InChI=1S/C17H23F3NO7S.ClH/c18-17(19,20)9-3-21-2-1-8(9)16-27-5-10(23)15(28-16)12(25)7-29-6-11(24)14(26)13(29)4-22;/h1-3,10-16,22-26H,4-7H2;1H/q+1;/p-1/t10-,11-,12-,13-,14+,15+,16?,29?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-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-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 477.89 g/mol, XLogP of -4.05, 5 rotatable bonds, 5 hydrogen bond donors, and 8 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-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 86344003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).