(2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

C16H33ClO6S — CID 127052423

IUPAC(2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCCCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C16H33O6S.ClH/c1-2-3-4-5-6-7-22-14(8-17)12(19)10-23-11-13(20)16(21)15(23)9-18;/h12-21H,2-11H2,1H3;1H/q+1;/p-1/t12-,13-,14+,15-,16+,23?;/m1./s1
InChIKeyWGLSRNVVLXIYTO-HPCKVWKKSA-M
MW388.95 g/mol
LogP-3.59
Rot. Bonds12

About (2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

(2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 127052423) has the molecular formula C16H33ClO6S and a molecular weight of 388.95 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID127052423
Molecular FormulaC16H33ClO6S
Molecular Weight388.95 g/mol
Exact Mass388.17
IUPAC Name(2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCCCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C16H33O6S.ClH/c1-2-3-4-5-6-7-22-14(8-17)12(19)10-23-11-13(20)16(21)15(23)9-18;/h12-21H,2-11H2,1H3;1H/q+1;/p-1/t12-,13-,14+,15-,16+,23?;/m1./s1
InChIKeyWGLSRNVVLXIYTO-HPCKVWKKSA-M
XLogP-3.59
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.95
LogP ≤ 5-3.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 127052423) is (2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.
What is the SMILES notation for (2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is CCCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-].
What is the InChIKey of (2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is WGLSRNVVLXIYTO-HPCKVWKKSA-M. The full InChI is InChI=1S/C16H33O6S.ClH/c1-2-3-4-5-6-7-22-14(8-17)12(19)10-23-11-13(20)16(21)15(23)9-18;/h12-21H,2-11H2,1H3;1H/q+1;/p-1/t12-,13-,14+,15-,16+,23?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
(2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 388.95 g/mol, XLogP of -3.59, 12 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)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 127052423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).