[3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate

C22H25BrN4O9 — CID 44816343

About [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate (PubChem CID 44816343) has the molecular formula C22H25BrN4O9 and a molecular weight of 569.37 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
• PubChem CID: 44816343
• Molecular Formula: C22H25BrN4O9
• Molecular Weight: 569.37 g/mol
• Exact Mass: 568.08
• IUPAC Name: [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2nnc(Cc3ccc(Br)cc3)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C22H25BrN4O9/c1-11(28)32-10-17-19(33-12(2)29)20(34-13(3)30)21(35-14(4)31)22(36-17)27-25-18(24-26-27)9-15-5-7-16(23)8-6-15/h5-8,17,19-22H,9-10H2,1-4H3
• InChIKey: BIPDCAHXAIHZEU-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 158.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.37
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate (CID 44816343) is [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2nnc(Cc3ccc(Br)cc3)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?

The InChIKey is BIPDCAHXAIHZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O9/c1-11(28)32-10-17-19(33-12(2)29)20(34-13(3)30)21(35-14(4)31)22(36-17)27-25-18(24-26-27)9-15-5-7-16(23)8-6-15/h5-8,17,19-22H,9-10H2,1-4H3.

What are the key properties of [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate has a molecular weight of 569.37 g/mol, XLogP of 1.28, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 44816343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).