(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal

C22H36O2SSi — CID 10023459

About (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal

(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal (PubChem CID 10023459) has the molecular formula C22H36O2SSi and a molecular weight of 392.68 g/mol. Its IUPAC name is (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal.

Molecular Properties

• Compound Name: (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal
• PubChem CID: 10023459
• Molecular Formula: C22H36O2SSi
• Molecular Weight: 392.68 g/mol
• Exact Mass: 392.22
• IUPAC Name: (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal
• SMILES: C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O)CSc1ccccc1
• InChI: InChI=1S/C22H36O2SSi/c1-18(16-25-19-12-10-9-11-13-19)14-15-20(22(5,6)17-23)24-26(7,8)21(2,3)4/h9-14,17,20H,15-16H2,1-8H3/b18-14-/t20-/m0/s1
• InChIKey: GTSYRMGFDJWKTJ-BXWQOUMASA-N
• XLogP: 6.73
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.68
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal?

The IUPAC name of (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal (CID 10023459) is (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal.

What is the SMILES notation for (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal?

The canonical SMILES for (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal is C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C=O)CSc1ccccc1.

What is the InChIKey of (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal?

The InChIKey is GTSYRMGFDJWKTJ-BXWQOUMASA-N. The full InChI is InChI=1S/C22H36O2SSi/c1-18(16-25-19-12-10-9-11-13-19)14-15-20(22(5,6)17-23)24-26(7,8)21(2,3)4/h9-14,17,20H,15-16H2,1-8H3/b18-14-/t20-/m0/s1.

What are the key properties of (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal?

(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal has a molecular weight of 392.68 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-phenylsulfanylhept-5-enal is sourced from PubChem (CID 10023459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).