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

C17H21N3O7S — CID 90235524

IUPACethyl 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
SMILESCCOC(=O)c1nnn([C@@]2(O)O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1cccs1
InChIInChI=1S/C17H21N3O7S/c1-4-24-15(22)11-12(10-6-5-7-28-10)20(19-18-11)17(23)14-13(9(8-21)25-17)26-16(2,3)27-14/h5-7,9,13-14,21,23H,4,8H2,1-3H3/t9-,13-,14-,17+/m1/s1
InChIKeyFVWXCVKEDHTYFL-PGCOIXJOSA-N
MW411.44 g/mol
LogP0.70
Rot. Bonds5

About 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

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 (PubChem CID 90235524) has the molecular formula C17H21N3O7S and a molecular weight of 411.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID90235524
Molecular FormulaC17H21N3O7S
Molecular Weight411.44 g/mol
Exact Mass411.11
IUPAC Nameethyl 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
SMILESCCOC(=O)c1nnn([C@@]2(O)O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1cccs1
InChIInChI=1S/C17H21N3O7S/c1-4-24-15(22)11-12(10-6-5-7-28-10)20(19-18-11)17(23)14-13(9(8-21)25-17)26-16(2,3)27-14/h5-7,9,13-14,21,23H,4,8H2,1-3H3/t9-,13-,14-,17+/m1/s1
InChIKeyFVWXCVKEDHTYFL-PGCOIXJOSA-N
XLogP0.70
TPSA125.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1nnn([C@@]2(O)O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1cccs1.
What is the InChIKey of 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?
The InChIKey is FVWXCVKEDHTYFL-PGCOIXJOSA-N. The full InChI is InChI=1S/C17H21N3O7S/c1-4-24-15(22)11-12(10-6-5-7-28-10)20(19-18-11)17(23)14-13(9(8-21)25-17)26-16(2,3)27-14/h5-7,9,13-14,21,23H,4,8H2,1-3H3/t9-,13-,14-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.44 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90235524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).