[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate

C20H22BrN3O8 — CID 25012129

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate (PubChem CID 25012129) has the molecular formula C20H22BrN3O8 and a molecular weight of 512.31 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate
• PubChem CID: 25012129
• Molecular Formula: C20H22BrN3O8
• Molecular Weight: 512.31 g/mol
• Exact Mass: 511.06
• IUPAC Name: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(COc2ccc(Br)cc2)nn1
• InChI: InChI=1S/C20H22BrN3O8/c1-11(25)30-17-10-29-20(19(32-13(3)27)18(17)31-12(2)26)24-8-15(22-23-24)9-28-16-6-4-14(21)5-7-16/h4-8,17-20H,9-10H2,1-3H3/t17-,18+,19-,20-/m1/s1
• InChIKey: SWNUXIDBAYMXFE-IYWMVGAKSA-N
• XLogP: 1.94
• TPSA: 128.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.31
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate (CID 25012129) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(COc2ccc(Br)cc2)nn1.

What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate?

The InChIKey is SWNUXIDBAYMXFE-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H22BrN3O8/c1-11(25)30-17-10-29-20(19(32-13(3)27)18(17)31-12(2)26)24-8-15(22-23-24)9-28-16-6-4-14(21)5-7-16/h4-8,17-20H,9-10H2,1-3H3/t17-,18+,19-,20-/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate?

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 512.31 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-bromophenoxy)methyl]triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 25012129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).