(2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide

C11H14BrNO5 — CID 102258928

About (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide

(2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide (PubChem CID 102258928) has the molecular formula C11H14BrNO5 and a molecular weight of 320.14 g/mol. Its IUPAC name is (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide.

Molecular Properties

• Compound Name: (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide
• PubChem CID: 102258928
• Molecular Formula: C11H14BrNO5
• Molecular Weight: 320.14 g/mol
• Exact Mass: 319.01
• IUPAC Name: (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide
• SMILES: CO[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H](Br)C(=O)C#N
• InChI: InChI=1S/C11H14BrNO5/c1-11(2)17-9-8(15-3)7(16-10(9)18-11)6(12)5(14)4-13/h6-10H,1-3H3/t6-,7+,8-,9+,10-/m0/s1
• InChIKey: UZKWECPLRMUIDE-LRPJSKTQSA-N
• XLogP: 0.73
• TPSA: 77.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.14
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide?

The IUPAC name of (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide (CID 102258928) is (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide.

What is the SMILES notation for (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide?

The canonical SMILES for (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide is CO[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H](Br)C(=O)C#N.

What is the InChIKey of (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide?

The InChIKey is UZKWECPLRMUIDE-LRPJSKTQSA-N. The full InChI is InChI=1S/C11H14BrNO5/c1-11(2)17-9-8(15-3)7(16-10(9)18-11)6(12)5(14)4-13/h6-10H,1-3H3/t6-,7+,8-,9+,10-/m0/s1.

What are the key properties of (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide?

(2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide has a molecular weight of 320.14 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide is sourced from PubChem (CID 102258928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).