[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

C26H50N6O12S15 — CID 158295958

IUPAC[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
SMILESC.CCC1OC(OCCOCCN=[N+]=[N-])C(OC(C)=O)C(C)C1C.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[N-]=[N+]=NCCOCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H27N3O5.C10H19N3O7.CH4.S15/c1-5-13-10(2)11(3)14(22-12(4)19)15(23-13)21-9-8-20-7-6-17-18-16;11-13-12-1-2-18-3-4-19-10-9(17)8(16)7(15)6(5-14)20-10;;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h10-11,13-15H,5-9H2,1-4H3;6-10,14-17H,1-5H2;1H4;
InChIKeyGLXIALGUZDXXOD-UHFFFAOYSA-N
MW1119.72 g/mol
LogP1.40
Rot. Bonds17

About [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

[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 (PubChem CID 158295958) has the molecular formula C26H50N6O12S15 and a molecular weight of 1119.72 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158295958
Molecular FormulaC26H50N6O12S15
Molecular Weight1119.72 g/mol
Exact Mass1117.93
IUPAC Name[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
SMILESC.CCC1OC(OCCOCCN=[N+]=[N-])C(OC(C)=O)C(C)C1C.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[N-]=[N+]=NCCOCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H27N3O5.C10H19N3O7.CH4.S15/c1-5-13-10(2)11(3)14(22-12(4)19)15(23-13)21-9-8-20-7-6-17-18-16;11-13-12-1-2-18-3-4-19-10-9(17)8(16)7(15)6(5-14)20-10;;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h10-11,13-15H,5-9H2,1-4H3;6-10,14-17H,1-5H2;1H4;
InChIKeyGLXIALGUZDXXOD-UHFFFAOYSA-N
XLogP1.40
TPSA260.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.72
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(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
[(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one
CID 167608408
CID 161489541
CID 161489541
N-[2-[2-(2-azidoethoxy)ethoxy]-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide
CID 118505551
(2R,3S,4R,5S,6S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94855039
(2R,3S,5S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90070178
N-[(2R,3R,4R,5R,6R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;(2R,3R,4S,5S,6R)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166771598
[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate
CID 130327848
(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
CID 166045599
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 177341824
6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163289943

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C.CCC1OC(OCCOCCN=[N+]=[N-])C(OC(C)=O)C(C)C1C.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[N-]=[N+]=NCCOCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [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?
The InChIKey is GLXIALGUZDXXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5.C10H19N3O7.CH4.S15/c1-5-13-10(2)11(3)14(22-12(4)19)15(23-13)21-9-8-20-7-6-17-18-16;11-13-12-1-2-18-3-4-19-10-9(17)8(16)7(15)6(5-14)20-10;;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h10-11,13-15H,5-9H2,1-4H3;6-10,14-17H,1-5H2;1H4;.
What are the key properties of [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?
[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 has a molecular weight of 1119.72 g/mol, XLogP of 1.40, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158295958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).