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

C18H24ClF3O7S — CID 86343259

IUPAC(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)phenyl]-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(c2cccc(C(F)(F)F)c2)OC[C@H]1O.[Cl-]
InChIInChI=1S/C18H24F3O7S.ClH/c19-18(20,21)10-3-1-2-9(4-10)17-27-6-11(23)16(28-17)13(25)8-29-7-12(24)15(26)14(29)5-22;/h1-4,11-17,22-26H,5-8H2;1H/q+1;/p-1/t11-,12-,13-,14-,15+,16+,17?,29?;/m1./s1
InChIKeyUBTCMORWIKSYCF-HCFCZASXSA-M
MW476.90 g/mol
LogP-3.44
Rot. Bonds5

About (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)phenyl]-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)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 86343259) has the molecular formula C18H24ClF3O7S and a molecular weight of 476.90 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)phenyl]-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)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID86343259
Molecular FormulaC18H24ClF3O7S
Molecular Weight476.90 g/mol
Exact Mass476.09
IUPAC Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)phenyl]-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(c2cccc(C(F)(F)F)c2)OC[C@H]1O.[Cl-]
InChIInChI=1S/C18H24F3O7S.ClH/c19-18(20,21)10-3-1-2-9(4-10)17-27-6-11(23)16(28-17)13(25)8-29-7-12(24)15(26)14(29)5-22;/h1-4,11-17,22-26H,5-8H2;1H/q+1;/p-1/t11-,12-,13-,14-,15+,16+,17?,29?;/m1./s1
InChIKeyUBTCMORWIKSYCF-HCFCZASXSA-M
XLogP-3.44
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 5-3.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)phenyl]-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)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 86343259) is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)phenyl]-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)phenyl]-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)phenyl]-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(c2cccc(C(F)(F)F)c2)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)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is UBTCMORWIKSYCF-HCFCZASXSA-M. The full InChI is InChI=1S/C18H24F3O7S.ClH/c19-18(20,21)10-3-1-2-9(4-10)17-27-6-11(23)16(28-17)13(25)8-29-7-12(24)15(26)14(29)5-22;/h1-4,11-17,22-26H,5-8H2;1H/q+1;/p-1/t11-,12-,13-,14-,15+,16+,17?,29?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)phenyl]-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)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 476.90 g/mol, XLogP of -3.44, 5 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-[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 86343259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).