(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride

C13H27ClO8S — CID 127041226

IUPAC(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride
SMILESCCO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C13H27O8S.ClH/c1-2-21-13(12(20)7(16)3-14)9(18)6-22-5-8(17)11(19)10(22)4-15;/h7-20H,2-6H2,1H3;1H/q+1;/p-1/t7-,8+,9+,10+,11-,12+,13-,22?;/m0./s1
InChIKeyHCIWDKJXHUVHHW-JUWDZZTESA-M
MW378.87 g/mol
LogP-6.81
Rot. Bonds9

About (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride

(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride (PubChem CID 127041226) has the molecular formula C13H27ClO8S and a molecular weight of 378.87 g/mol. Its IUPAC name is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride.

Molecular Properties

Compound Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride
PubChem CID127041226
Molecular FormulaC13H27ClO8S
Molecular Weight378.87 g/mol
Exact Mass378.11
IUPAC Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride
SMILESCCO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIInChI=1S/C13H27O8S.ClH/c1-2-21-13(12(20)7(16)3-14)9(18)6-22-5-8(17)11(19)10(22)4-15;/h7-20H,2-6H2,1H3;1H/q+1;/p-1/t7-,8+,9+,10+,11-,12+,13-,22?;/m0./s1
InChIKeyHCIWDKJXHUVHHW-JUWDZZTESA-M
XLogP-6.81
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.87
LogP ≤ 5-6.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride?
The IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride (CID 127041226) is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride.
What is the SMILES notation for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride?
The canonical SMILES for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride is CCO[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-].
What is the InChIKey of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride?
The InChIKey is HCIWDKJXHUVHHW-JUWDZZTESA-M. The full InChI is InChI=1S/C13H27O8S.ClH/c1-2-21-13(12(20)7(16)3-14)9(18)6-22-5-8(17)11(19)10(22)4-15;/h7-20H,2-6H2,1H3;1H/q+1;/p-1/t7-,8+,9+,10+,11-,12+,13-,22?;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride?
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride has a molecular weight of 378.87 g/mol, XLogP of -6.81, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride is sourced from PubChem (CID 127041226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).