[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C18H31N3O8 — CID 129122125

IUPAC[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCCOCCOCCN=[N+]=[N-])C(OC(C)=O)C(C)C1C
InChIInChI=1S/C18H31N3O8/c1-12-13(2)17(28-15(4)23)18(29-16(12)11-27-14(3)22)26-10-9-25-8-7-24-6-5-20-21-19/h12-13,16-18H,5-11H2,1-4H3
InChIKeyICJOLTAXGBMYRL-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.84
Rot. Bonds13

About [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 129122125) has the molecular formula C18H31N3O8 and a molecular weight of 417.46 g/mol. Its IUPAC name is [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID129122125
Molecular FormulaC18H31N3O8
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCCOCCOCCN=[N+]=[N-])C(OC(C)=O)C(C)C1C
InChIInChI=1S/C18H31N3O8/c1-12-13(2)17(28-15(4)23)18(29-16(12)11-27-14(3)22)26-10-9-25-8-7-24-6-5-20-21-19/h12-13,16-18H,5-11H2,1-4H3
InChIKeyICJOLTAXGBMYRL-UHFFFAOYSA-N
XLogP1.84
TPSA138.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 59172568
[(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
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-azidoethoxy)ethoxy]oxan-2-yl]methyl acetate
CID 51355476
[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 70912903
[(3R,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 135021047
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 16719878
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(3-azidopropoxy)oxan-2-yl]methyl acetate
CID 100911320
[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
[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 85301635
[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 165035384
CID 161489541
CID 161489541
[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 90245346

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 129122125) is [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCCOCCOCCN=[N+]=[N-])C(OC(C)=O)C(C)C1C.
What is the InChIKey of [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is ICJOLTAXGBMYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O8/c1-12-13(2)17(28-15(4)23)18(29-16(12)11-27-14(3)22)26-10-9-25-8-7-24-6-5-20-21-19/h12-13,16-18H,5-11H2,1-4H3.
What are the key properties of [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 417.46 g/mol, XLogP of 1.84, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 129122125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).