[(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate

C25H34O4Si — CID 11059015

About [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate

[(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate (PubChem CID 11059015) has the molecular formula C25H34O4Si and a molecular weight of 426.63 g/mol. Its IUPAC name is [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate
• PubChem CID: 11059015
• Molecular Formula: C25H34O4Si
• Molecular Weight: 426.63 g/mol
• Exact Mass: 426.22
• IUPAC Name: [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate
• SMILES: C[C@@H](OC(=O)c1ccccc1)[C@H](/C=C/C=C/C=C/C=C/C=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H34O4Si/c1-21(28-24(27)22-17-13-12-14-18-22)23(29-30(5,6)25(2,3)4)19-15-10-8-7-9-11-16-20-26/h7-21,23H,1-6H3/b9-7+,10-8+,16-11+,19-15+/t21-,23+/m1/s1
• InChIKey: FSYIBZAKAYTSFP-VSGISHMOSA-N
• XLogP: 6.05
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.63
LogP ≤ 5	6.05
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate?

The IUPAC name of [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate (CID 11059015) is [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate.

What is the SMILES notation for [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate?

The canonical SMILES for [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate is C[C@@H](OC(=O)c1ccccc1)[C@H](/C=C/C=C/C=C/C=C/C=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate?

The InChIKey is FSYIBZAKAYTSFP-VSGISHMOSA-N. The full InChI is InChI=1S/C25H34O4Si/c1-21(28-24(27)22-17-13-12-14-18-22)23(29-30(5,6)25(2,3)4)19-15-10-8-7-9-11-16-20-26/h7-21,23H,1-6H3/b9-7+,10-8+,16-11+,19-15+/t21-,23+/m1/s1.

What are the key properties of [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate?

[(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate has a molecular weight of 426.63 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate is sourced from PubChem (CID 11059015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).