butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C27H50O5Si — CID 10863808

About butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 10863808) has the molecular formula C27H50O5Si and a molecular weight of 482.78 g/mol. Its IUPAC name is butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 10863808
• Molecular Formula: C27H50O5Si
• Molecular Weight: 482.78 g/mol
• Exact Mass: 482.34
• IUPAC Name: butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CCCCOC(=O)C[C@H]1C[C@H](/C=C/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1
• InChI: InChI=1S/C27H50O5Si/c1-10-11-19-29-25(28)21-24-20-23(30-27(6,7)31-24)18-16-14-12-13-15-17-22(2)32-33(8,9)26(3,4)5/h12,14,16,18,22-24H,10-11,13,15,17,19-21H2,1-9H3/b14-12+,18-16+/t22-,23+,24-/m1/s1
• InChIKey: UOQOZRIEDHCLCE-TUWWCLQMSA-N
• XLogP: 7.32
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.78
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 10863808) is butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCCCOC(=O)C[C@H]1C[C@H](/C=C/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1.

What is the InChIKey of butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is UOQOZRIEDHCLCE-TUWWCLQMSA-N. The full InChI is InChI=1S/C27H50O5Si/c1-10-11-19-29-25(28)21-24-20-23(30-27(6,7)31-24)18-16-14-12-13-15-17-22(2)32-33(8,9)26(3,4)5/h12,14,16,18,22-24H,10-11,13,15,17,19-21H2,1-9H3/b14-12+,18-16+/t22-,23+,24-/m1/s1.

What are the key properties of butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 482.78 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 10863808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).