ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate

C22H38N2O4Si — CID 101227159

About ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate

ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate (PubChem CID 101227159) has the molecular formula C22H38N2O4Si and a molecular weight of 422.64 g/mol. Its IUPAC name is ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate
• PubChem CID: 101227159
• Molecular Formula: C22H38N2O4Si
• Molecular Weight: 422.64 g/mol
• Exact Mass: 422.26
• IUPAC Name: ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate
• SMILES: C=C1C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC(=O)C(=[N+]=[N-])C(=O)OCC
• InChI: InChI=1S/C22H38N2O4Si/c1-11-27-19(26)18(24-23)16(25)14-22(8)15(2)21(6,7)13-12-17(22)28-29(9,10)20(3,4)5/h17H,2,11-14H2,1,3-10H3/t17-,22-/m1/s1
• InChIKey: GJIYZXCRVMOXKT-VGOFRKELSA-N
• XLogP: 4.95
• TPSA: 89.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate?

The IUPAC name of ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate (CID 101227159) is ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate.

What is the SMILES notation for ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate?

The canonical SMILES for ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate is C=C1C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC(=O)C(=[N+]=[N-])C(=O)OCC.

What is the InChIKey of ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate?

The InChIKey is GJIYZXCRVMOXKT-VGOFRKELSA-N. The full InChI is InChI=1S/C22H38N2O4Si/c1-11-27-19(26)18(24-23)16(25)14-22(8)15(2)21(6,7)13-12-17(22)28-29(9,10)20(3,4)5/h17H,2,11-14H2,1,3-10H3/t17-,22-/m1/s1.

What are the key properties of ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate?

ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate has a molecular weight of 422.64 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate is sourced from PubChem (CID 101227159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).