[(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane

C26H54O3Si3 — CID 138968876

About [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane

[(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane (PubChem CID 138968876) has the molecular formula C26H54O3Si3 and a molecular weight of 498.97 g/mol. Its IUPAC name is [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane
• PubChem CID: 138968876
• Molecular Formula: C26H54O3Si3
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.34
• IUPAC Name: [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OCC/C=C\C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[Si](C)(C)C
• InChI: InChI=1S/C26H54O3Si3/c1-25(2,3)31(10,11)27-21-19-17-15-14-16-18-20-22(23-24(28-23)30(7,8)9)29-32(12,13)26(4,5)6/h15-18,22-24H,14,19-21H2,1-13H3/b17-15-,18-16-/t22-,23-,24-/m0/s1
• InChIKey: IIYCIXIDQAUTCI-XRABXSADSA-N
• XLogP: 8.33
• TPSA: 30.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane?

The IUPAC name of [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane (CID 138968876) is [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane.

What is the SMILES notation for [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane?

The canonical SMILES for [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane is CC(C)(C)[Si](C)(C)OCC/C=C\C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1[Si](C)(C)C.

What is the InChIKey of [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane?

The InChIKey is IIYCIXIDQAUTCI-XRABXSADSA-N. The full InChI is InChI=1S/C26H54O3Si3/c1-25(2,3)31(10,11)27-21-19-17-15-14-16-18-20-22(23-24(28-23)30(7,8)9)29-32(12,13)26(4,5)6/h15-18,22-24H,14,19-21H2,1-13H3/b17-15-,18-16-/t22-,23-,24-/m0/s1.

What are the key properties of [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane?

[(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane has a molecular weight of 498.97 g/mol, XLogP of 8.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[(1S,3Z,6Z)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]nona-3,6-dienyl]oxiran-2-yl]-trimethylsilane is sourced from PubChem (CID 138968876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).