[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate

C23H34F3N3O9Si — CID 53230978

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 53230978) has the molecular formula C23H34F3N3O9Si and a molecular weight of 581.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 53230978
• Molecular Formula: C23H34F3N3O9Si
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.20
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2nnc([Si](C)(C)C(C)(C)C)c2C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H34F3N3O9Si/c1-11(30)34-10-15-16(35-12(2)31)17(36-13(3)32)18(37-14(4)33)21(38-15)29-19(23(24,25)26)20(27-28-29)39(8,9)22(5,6)7/h15-18,21H,10H2,1-9H3/t15-,16+,17+,18-,21-/m1/s1
• InChIKey: PTXGAGRPJAWJEQ-BWZHCXAASA-N
• XLogP: 2.27
• TPSA: 145.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 53230978) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nnc([Si](C)(C)C(C)(C)C)c2C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is PTXGAGRPJAWJEQ-BWZHCXAASA-N. The full InChI is InChI=1S/C23H34F3N3O9Si/c1-11(30)34-10-15-16(35-12(2)31)17(36-13(3)32)18(37-14(4)33)21(38-15)29-19(23(24,25)26)20(27-28-29)39(8,9)22(5,6)7/h15-18,21H,10H2,1-9H3/t15-,16+,17+,18-,21-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 581.62 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 53230978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).