ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate

C20H23N3O10S — CID 90234662

IUPACethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn([C@@]2(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1-c1cccs1
InChIInChI=1S/C20H23N3O10S/c1-5-29-19(27)15-16(14-7-6-8-34-14)23(22-21-15)20(28)18(32-12(4)26)17(31-11(3)25)13(33-20)9-30-10(2)24/h6-8,13,17-18,28H,5,9H2,1-4H3/t13-,17-,18-,20+/m1/s1
InChIKeyPIOMUDZLTIRCEU-JZURDYQRSA-N
MW497.48 g/mol
LogP0.61
Rot. Bonds8

About ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate

ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate (PubChem CID 90234662) has the molecular formula C20H23N3O10S and a molecular weight of 497.48 g/mol. Its IUPAC name is ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate
PubChem CID90234662
Molecular FormulaC20H23N3O10S
Molecular Weight497.48 g/mol
Exact Mass497.11
IUPAC Nameethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn([C@@]2(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1-c1cccs1
InChIInChI=1S/C20H23N3O10S/c1-5-29-19(27)15-16(14-7-6-8-34-14)23(22-21-15)20(28)18(32-12(4)26)17(31-11(3)25)13(33-20)9-30-10(2)24/h6-8,13,17-18,28H,5,9H2,1-4H3/t13-,17-,18-,20+/m1/s1
InChIKeyPIOMUDZLTIRCEU-JZURDYQRSA-N
XLogP0.61
TPSA165.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(3aR,4S,6R,6aR)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-thiophen-2-yltriazole-4-carboxylate
CID 90235524
ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate
CID 107137401
ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645463
ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645461
ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate
CID 135031348
ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645488
[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate
CID 102233550
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate
CID 122234276
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
CID 101466757
ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate
CID 123973294
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate
CID 170693392
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate (CID 90234662) is ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn([C@@]2(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1-c1cccs1.
What is the InChIKey of ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate?
The InChIKey is PIOMUDZLTIRCEU-JZURDYQRSA-N. The full InChI is InChI=1S/C20H23N3O10S/c1-5-29-19(27)15-16(14-7-6-8-34-14)23(22-21-15)20(28)18(32-12(4)26)17(31-11(3)25)13(33-20)9-30-10(2)24/h6-8,13,17-18,28H,5,9H2,1-4H3/t13-,17-,18-,20+/m1/s1.
What are the key properties of ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate?
ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate has a molecular weight of 497.48 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate is sourced from PubChem (CID 90234662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).