methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate

C26H33N3O6Si — CID 11081803

About methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate

methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate (PubChem CID 11081803) has the molecular formula C26H33N3O6Si and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate
• PubChem CID: 11081803
• Molecular Formula: C26H33N3O6Si
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.21
• IUPAC Name: methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate
• SMILES: COC(=O)[C@]1(N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C26H33N3O6Si/c1-24(2,3)36(18-13-9-7-10-14-18,19-15-11-8-12-16-19)32-17-20-26(28-29-27,23(30)31-6)21-22(33-20)35-25(4,5)34-21/h7-16,20-22H,17H2,1-6H3/t20-,21-,22+,26-/m1/s1
• InChIKey: NSTSVKQGXLMSEJ-ZUVQJFRASA-N
• XLogP: 3.66
• TPSA: 111.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate?

The IUPAC name of methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate (CID 11081803) is methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate.

What is the SMILES notation for methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate?

The canonical SMILES for methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate is COC(=O)[C@]1(N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate?

The InChIKey is NSTSVKQGXLMSEJ-ZUVQJFRASA-N. The full InChI is InChI=1S/C26H33N3O6Si/c1-24(2,3)36(18-13-9-7-10-14-18,19-15-11-8-12-16-19)32-17-20-26(28-29-27,23(30)31-6)21-22(33-20)35-25(4,5)34-21/h7-16,20-22H,17H2,1-6H3/t20-,21-,22+,26-/m1/s1.

What are the key properties of methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate?

methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,5S,6R,6aS)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 11081803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).