[5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate

C11H15N3O5 — CID 175750085

IUPAC[5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2ccnn2)C(OC(C)=O)C1
InChIInChI=1S/C11H15N3O5/c1-7(15)18-9-5-10(19-8(2)16)11(17-6-9)14-4-3-12-13-14/h3-4,9-11H,5-6H2,1-2H3
InChIKeyWCEYDBVQASLZNJ-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.06
Rot. Bonds3

About [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate

[5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate (PubChem CID 175750085) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate
PubChem CID175750085
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name[5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2ccnn2)C(OC(C)=O)C1
InChIInChI=1S/C11H15N3O5/c1-7(15)18-9-5-10(19-8(2)16)11(17-6-9)14-4-3-12-13-14/h3-4,9-11H,5-6H2,1-2H3
InChIKeyWCEYDBVQASLZNJ-UHFFFAOYSA-N
XLogP0.06
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
CID 153365049
acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate
CID 170946949
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[acetyloxymethoxy-[[(2S,3S,5S)-3,5-diacetyloxyoxan-2-yl]methyl]phosphoryl]oxymethyl acetate
CID 126732431
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]oxan-3-yl] acetate
CID 141443984
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate
CID 25012129
[(3R,4aS,5R,6R,7aR)-5-hydroxy-6-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-3-yl] acetate
CID 11106722
(4-hydroxyoxolan-3-yl) acetate
CID 14785283
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101410076

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate?
The IUPAC name of [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate (CID 175750085) is [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate.
What is the SMILES notation for [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate?
The canonical SMILES for [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate is CC(=O)OC1COC(n2ccnn2)C(OC(C)=O)C1.
What is the InChIKey of [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate?
The InChIKey is WCEYDBVQASLZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-7(15)18-9-5-10(19-8(2)16)11(17-6-9)14-4-3-12-13-14/h3-4,9-11H,5-6H2,1-2H3.
What are the key properties of [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate?
[5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate has a molecular weight of 269.26 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-6-(triazol-1-yl)oxan-3-yl] acetate is sourced from PubChem (CID 175750085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).