(Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal

C25H39NO2SSi — CID 102149939

About (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal

(Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal (PubChem CID 102149939) has the molecular formula C25H39NO2SSi and a molecular weight of 445.75 g/mol. Its IUPAC name is (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal.

Molecular Properties

• Compound Name: (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal
• PubChem CID: 102149939
• Molecular Formula: C25H39NO2SSi
• Molecular Weight: 445.75 g/mol
• Exact Mass: 445.25
• IUPAC Name: (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal
• SMILES: C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc2sc(C)nc2c1)CCC[C@H](C)C=O
• InChI: InChI=1S/C25H39NO2SSi/c1-18(10-9-11-19(2)17-27)12-14-23(28-30(7,8)25(4,5)6)21-13-15-24-22(16-21)26-20(3)29-24/h12-13,15-17,19,23H,9-11,14H2,1-8H3/b18-12-/t19-,23-/m0/s1
• InChIKey: FZAAEVOXTFQUTI-ZOUFMTEGSA-N
• XLogP: 8.01
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.75
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal?

The IUPAC name of (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal (CID 102149939) is (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal.

What is the SMILES notation for (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal?

The canonical SMILES for (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal is C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc2sc(C)nc2c1)CCC[C@H](C)C=O.

What is the InChIKey of (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal?

The InChIKey is FZAAEVOXTFQUTI-ZOUFMTEGSA-N. The full InChI is InChI=1S/C25H39NO2SSi/c1-18(10-9-11-19(2)17-27)12-14-23(28-30(7,8)25(4,5)6)21-13-15-24-22(16-21)26-20(3)29-24/h12-13,15-17,19,23H,9-11,14H2,1-8H3/b18-12-/t19-,23-/m0/s1.

What are the key properties of (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal?

(Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal has a molecular weight of 445.75 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal is sourced from PubChem (CID 102149939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).