[3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate

C22H25N3O9 — CID 75983126

IUPAC[3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(-c3ccccc3)nn2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H25N3O9/c1-12(26)30-11-18-19(31-13(2)27)20(32-14(3)28)21(33-15(4)29)22(34-18)25-10-17(23-24-25)16-8-6-5-7-9-16/h5-10,18-22H,11H2,1-4H3
InChIKeyYFGQIEGRPYIAKG-UHFFFAOYSA-N
MW475.45 g/mol
LogP1.20
Rot. Bonds7

About [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 75983126) has the molecular formula C22H25N3O9 and a molecular weight of 475.45 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate
PubChem CID75983126
Molecular FormulaC22H25N3O9
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name[3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(-c3ccccc3)nn2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H25N3O9/c1-12(26)30-11-18-19(31-13(2)27)20(32-14(3)28)21(33-15(4)29)22(34-18)25-10-17(23-24-25)16-8-6-5-7-9-16/h5-10,18-22H,11H2,1-4H3
InChIKeyYFGQIEGRPYIAKG-UHFFFAOYSA-N
XLogP1.20
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
N-[(4-Phenyl-1h-1,2,3-Triazol-1-Yl)acetyl]-Beta-D-Glucopyranosylamine
CID 24757924
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 24823136
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 24823299
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 24823303
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 24823304
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate
CID 24823478
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 54753257
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 56673087
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-[5-(4-sulfamoylphenyl)triazol-1-yl]oxan-3-yl] acetate
CID 56673089

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate (CID 75983126) is [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cc(-c3ccccc3)nn2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is YFGQIEGRPYIAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O9/c1-12(26)30-11-18-19(31-13(2)27)20(32-14(3)28)21(33-15(4)29)22(34-18)25-10-17(23-24-25)16-8-6-5-7-9-16/h5-10,18-22H,11H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 475.45 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 75983126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).