(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate

C16H25BF4O6S — CID 54583811

IUPAC(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate
SMILESF[B-](F)(F)F.OC[C@H](OCc1ccccc1)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C16H25O6S.BF4/c17-6-14(22-8-11-4-2-1-3-5-11)12(19)9-23-10-13(20)16(21)15(23)7-18;2-1(3,4)5/h1-5,12-21H,6-10H2;/q+1;-1/t12-,13-,14+,15-,16+,23?;/m1./s1
InChIKeyYVENXOIJVKDSMY-HPCKVWKKSA-N
MW432.24 g/mol
LogP-0.06
Rot. Bonds8

About (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate

(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate (PubChem CID 54583811) has the molecular formula C16H25BF4O6S and a molecular weight of 432.24 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate
PubChem CID54583811
Molecular FormulaC16H25BF4O6S
Molecular Weight432.24 g/mol
Exact Mass432.14
IUPAC Name(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate
SMILESF[B-](F)(F)F.OC[C@H](OCc1ccccc1)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C16H25O6S.BF4/c17-6-14(22-8-11-4-2-1-3-5-11)12(19)9-23-10-13(20)16(21)15(23)7-18;2-1(3,4)5/h1-5,12-21H,6-10H2;/q+1;-1/t12-,13-,14+,15-,16+,23?;/m1./s1
InChIKeyYVENXOIJVKDSMY-HPCKVWKKSA-N
XLogP-0.06
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate?
The IUPAC name of (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate (CID 54583811) is (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate.
What is the SMILES notation for (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate?
The canonical SMILES for (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate is F[B-](F)(F)F.OC[C@H](OCc1ccccc1)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate?
The InChIKey is YVENXOIJVKDSMY-HPCKVWKKSA-N. The full InChI is InChI=1S/C16H25O6S.BF4/c17-6-14(22-8-11-4-2-1-3-5-11)12(19)9-23-10-13(20)16(21)15(23)7-18;2-1(3,4)5/h1-5,12-21H,6-10H2;/q+1;-1/t12-,13-,14+,15-,16+,23?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate?
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate has a molecular weight of 432.24 g/mol, XLogP of -0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate is sourced from PubChem (CID 54583811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).