[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate

C15H28O5S2 — CID 130327848

IUPAC[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](OCCSSCCO)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H28O5S2/c1-5-13-10(2)11(3)14(19-12(4)17)15(20-13)18-7-9-22-21-8-6-16/h10-11,13-16H,5-9H2,1-4H3/t10-,11-,13?,14?,15+/m0/s1
InChIKeyLIAXWMVLAROMBE-XSIDXRKQSA-N
MW352.52 g/mol
LogP2.72
Rot. Bonds9

About [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate

[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate (PubChem CID 130327848) has the molecular formula C15H28O5S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate
PubChem CID130327848
Molecular FormulaC15H28O5S2
Molecular Weight352.52 g/mol
Exact Mass352.14
IUPAC Name[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](OCCSSCCO)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H28O5S2/c1-5-13-10(2)11(3)14(19-12(4)17)15(20-13)18-7-9-22-21-8-6-16/h10-11,13-16H,5-9H2,1-4H3/t10-,11-,13?,14?,15+/m0/s1
InChIKeyLIAXWMVLAROMBE-XSIDXRKQSA-N
XLogP2.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate
CID 158354110
(2-amino-6-ethyl-4,5-dimethyloxan-3-yl) acetate
CID 158170533
[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 161031138
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58473199
(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
CID 71289777
[2-[2-(2-azidoethoxy)ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;2-[2-(2-azidoethoxy)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane
CID 158295958
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 167566007
[(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate
CID 174093639
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate (CID 130327848) is [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate is CCC1O[C@@H](OCCSSCCO)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is LIAXWMVLAROMBE-XSIDXRKQSA-N. The full InChI is InChI=1S/C15H28O5S2/c1-5-13-10(2)11(3)14(19-12(4)17)15(20-13)18-7-9-22-21-8-6-16/h10-11,13-16H,5-9H2,1-4H3/t10-,11-,13?,14?,15+/m0/s1.
What are the key properties of [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate?
[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 352.52 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 130327848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).