[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate

C22H29NO5Si — CID 11144169

About [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate

[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate (PubChem CID 11144169) has the molecular formula C22H29NO5Si and a molecular weight of 415.56 g/mol. Its IUPAC name is [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate
• PubChem CID: 11144169
• Molecular Formula: C22H29NO5Si
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.18
• IUPAC Name: [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate
• SMILES: C#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C22H29NO5Si/c1-8-16-13-19(14-20(15(16)2)28-29(6,7)22(3,4)5)27-21(24)17-9-11-18(12-10-17)23(25)26/h1,9-12,19-20H,13-14H2,2-7H3/t19-,20-/m0/s1
• InChIKey: KGFNBKGUYLCGJW-PMACEKPBSA-N
• XLogP: 5.25
• TPSA: 78.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate?

The IUPAC name of [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate (CID 11144169) is [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate.

What is the SMILES notation for [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate?

The canonical SMILES for [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate is C#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate?

The InChIKey is KGFNBKGUYLCGJW-PMACEKPBSA-N. The full InChI is InChI=1S/C22H29NO5Si/c1-8-16-13-19(14-20(15(16)2)28-29(6,7)22(3,4)5)27-21(24)17-9-11-18(12-10-17)23(25)26/h1,9-12,19-20H,13-14H2,2-7H3/t19-,20-/m0/s1.

What are the key properties of [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate?

[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate has a molecular weight of 415.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate is sourced from PubChem (CID 11144169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).