[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate

C24H44O4Si — CID 123711033

About [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate

[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate (PubChem CID 123711033) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate.

Molecular Properties

• Compound Name: [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate
• PubChem CID: 123711033
• Molecular Formula: C24H44O4Si
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.30
• IUPAC Name: [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate
• SMILES: C=CCCC=CC(=O)OCC(C)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC
• InChI: InChI=1S/C24H44O4Si/c1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7/h11-12,15-16,19-21,23H,1-2,13-14,17-18H2,3-10H3/t19?,20-,21+,23+/m1/s1
• InChIKey: YLURWCIQZPPHBK-VEPKZSNGSA-N
• XLogP: 6.31
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate?

The IUPAC name of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate (CID 123711033) is [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate.

What is the SMILES notation for [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate?

The canonical SMILES for [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate is C=CCCC=CC(=O)OCC(C)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.

What is the InChIKey of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate?

The InChIKey is YLURWCIQZPPHBK-VEPKZSNGSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7/h11-12,15-16,19-21,23H,1-2,13-14,17-18H2,3-10H3/t19?,20-,21+,23+/m1/s1.

What are the key properties of [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate?

[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate has a molecular weight of 424.70 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] hepta-2,6-dienoate is sourced from PubChem (CID 123711033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).