[(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate

C25H44O3Si — CID 10025161

About [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate

[(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate (PubChem CID 10025161) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate.

Molecular Properties

• Compound Name: [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate
• PubChem CID: 10025161
• Molecular Formula: C25H44O3Si
• Molecular Weight: 420.71 g/mol
• Exact Mass: 420.31
• IUPAC Name: [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate
• SMILES: CC(=O)OC/C=C(\C)CC/C=C(\CC/C=C(\C)CC[C@@H]1OC1(C)C)C[Si](C)(C)C
• InChI: InChI=1S/C25H44O3Si/c1-20(15-16-24-25(4,5)28-24)11-9-13-23(19-29(6,7)8)14-10-12-21(2)17-18-27-22(3)26/h11,14,17,24H,9-10,12-13,15-16,18-19H2,1-8H3/b20-11+,21-17+,23-14+/t24-/m0/s1
• InChIKey: JLXGEZDBGXZFKT-WLWKICLRSA-N
• XLogP: 7.22
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.71
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate?

The IUPAC name of [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate (CID 10025161) is [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate.

What is the SMILES notation for [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate?

The canonical SMILES for [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\CC/C=C(\C)CC[C@@H]1OC1(C)C)C[Si](C)(C)C.

What is the InChIKey of [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate?

The InChIKey is JLXGEZDBGXZFKT-WLWKICLRSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-20(15-16-24-25(4,5)28-24)11-9-13-23(19-29(6,7)8)14-10-12-21(2)17-18-27-22(3)26/h11,14,17,24H,9-10,12-13,15-16,18-19H2,1-8H3/b20-11+,21-17+,23-14+/t24-/m0/s1.

What are the key properties of [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate?

[(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate has a molecular weight of 420.71 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trienyl] acetate is sourced from PubChem (CID 10025161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).