methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate

C25H47O7PSi — CID 134974675

About methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate

methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate (PubChem CID 134974675) has the molecular formula C25H47O7PSi and a molecular weight of 518.70 g/mol. Its IUPAC name is methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate.

Molecular Properties

• Compound Name: methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate
• PubChem CID: 134974675
• Molecular Formula: C25H47O7PSi
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.28
• IUPAC Name: methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate
• SMILES: CCOP(=O)(OCC)O/C(=C\C(=O)OC)CCC=C(C)CCC=C(C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H47O7PSi/c1-11-29-33(27,30-12-2)32-23(19-24(26)28-8)18-14-16-21(3)15-13-17-22(4)20-31-34(9,10)25(5,6)7/h16-17,19H,11-15,18,20H2,1-10H3/b21-16?,22-17?,23-19-
• InChIKey: YUVCJAAFNHXONK-IAZSIJGKSA-N
• XLogP: 7.72
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate?

The IUPAC name of methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate (CID 134974675) is methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate.

What is the SMILES notation for methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate?

The canonical SMILES for methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate is CCOP(=O)(OCC)O/C(=C\C(=O)OC)CCC=C(C)CCC=C(C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate?

The InChIKey is YUVCJAAFNHXONK-IAZSIJGKSA-N. The full InChI is InChI=1S/C25H47O7PSi/c1-11-29-33(27,30-12-2)32-23(19-24(26)28-8)18-14-16-21(3)15-13-17-22(4)20-31-34(9,10)25(5,6)7/h16-17,19H,11-15,18,20H2,1-10H3/b21-16?,22-17?,23-19-.

What are the key properties of methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate?

methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate has a molecular weight of 518.70 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-12-[tert-butyl(dimethyl)silyl]oxy-3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 134974675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).