ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate

C22H31N3O11 — CID 123973294

IUPACethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O2)c1CC
InChIInChI=1S/C22H31N3O11/c1-7-15-19(22(30)31-8-2)23-24-25(15)18-9-16(33-12(4)27)20(34-13(5)28)21(35-14(6)29)17(36-18)10-32-11(3)26/h16-18,20-21H,7-10H2,1-6H3
InChIKeyWGCUPFJAIIDIHI-UHFFFAOYSA-N
MW513.50 g/mol
LogP0.66
Rot. Bonds9

About ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate

ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate (PubChem CID 123973294) has the molecular formula C22H31N3O11 and a molecular weight of 513.50 g/mol. Its IUPAC name is ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate
PubChem CID123973294
Molecular FormulaC22H31N3O11
Molecular Weight513.50 g/mol
Exact Mass513.20
IUPAC Nameethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O2)c1CC
InChIInChI=1S/C22H31N3O11/c1-7-15-19(22(30)31-8-2)23-24-25(15)18-9-16(33-12(4)27)20(34-13(5)28)21(35-14(6)29)17(36-18)10-32-11(3)26/h16-18,20-21H,7-10H2,1-6H3
InChIKeyWGCUPFJAIIDIHI-UHFFFAOYSA-N
XLogP0.66
TPSA171.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 102319408
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate
CID 134832842
ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate
CID 78076458
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate
CID 118485767

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate (CID 123973294) is ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate is CCOC(=O)c1nnn(C2CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O2)c1CC.
What is the InChIKey of ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate?
The InChIKey is WGCUPFJAIIDIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O11/c1-7-15-19(22(30)31-8-2)23-24-25(15)18-9-16(33-12(4)27)20(34-13(5)28)21(35-14(6)29)17(36-18)10-32-11(3)26/h16-18,20-21H,7-10H2,1-6H3.
What are the key properties of ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate?
ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate has a molecular weight of 513.50 g/mol, XLogP of 0.66, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 123973294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).