[(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate

C23H34O5SSi — CID 134933293

About [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate

[(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate (PubChem CID 134933293) has the molecular formula C23H34O5SSi and a molecular weight of 450.67 g/mol. Its IUPAC name is [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate.

Molecular Properties

• Compound Name: [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate
• PubChem CID: 134933293
• Molecular Formula: C23H34O5SSi
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.19
• IUPAC Name: [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate
• SMILES: C=C(C[Si](C)(C)C)C(OC(C)=O)C(=O)CCC[C@H](C)/C=C/S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H34O5SSi/c1-18(15-16-29(26,27)21-12-8-7-9-13-21)11-10-14-22(25)23(28-20(3)24)19(2)17-30(4,5)6/h7-9,12-13,15-16,18,23H,2,10-11,14,17H2,1,3-6H3/b16-15+/t18-,23?/m0/s1
• InChIKey: FAPJFCXPDIDJHG-KEZDPJPOSA-N
• XLogP: 5.18
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate?

The IUPAC name of [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate (CID 134933293) is [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate.

What is the SMILES notation for [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate?

The canonical SMILES for [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate is C=C(C[Si](C)(C)C)C(OC(C)=O)C(=O)CCC[C@H](C)/C=C/S(=O)(=O)c1ccccc1.

What is the InChIKey of [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate?

The InChIKey is FAPJFCXPDIDJHG-KEZDPJPOSA-N. The full InChI is InChI=1S/C23H34O5SSi/c1-18(15-16-29(26,27)21-12-8-7-9-13-21)11-10-14-22(25)23(28-20(3)24)19(2)17-30(4,5)6/h7-9,12-13,15-16,18,23H,2,10-11,14,17H2,1,3-6H3/b16-15+/t18-,23?/m0/s1.

What are the key properties of [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate?

[(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate has a molecular weight of 450.67 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate is sourced from PubChem (CID 134933293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).