methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate

C24H48O4Si2 — CID 11259620

About methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate

methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate (PubChem CID 11259620) has the molecular formula C24H48O4Si2 and a molecular weight of 456.82 g/mol. Its IUPAC name is methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate.

Molecular Properties

• Compound Name: methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
• PubChem CID: 11259620
• Molecular Formula: C24H48O4Si2
• Molecular Weight: 456.82 g/mol
• Exact Mass: 456.31
• IUPAC Name: methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
• SMILES: C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H48O4Si2/c1-14-16-20(27-29(10,11)23(3,4)5)19(2)21(17-15-18-22(25)26-9)28-30(12,13)24(6,7)8/h14-16,18-21H,17H2,1-13H3/b16-14+,18-15+/t19-,20+,21-/m1/s1
• InChIKey: NTKZVJHQXKCYMA-JUXKSEHNSA-N
• XLogP: 7.10
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.82
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate?

The IUPAC name of methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate (CID 11259620) is methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate.

What is the SMILES notation for methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate?

The canonical SMILES for methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate?

The InChIKey is NTKZVJHQXKCYMA-JUXKSEHNSA-N. The full InChI is InChI=1S/C24H48O4Si2/c1-14-16-20(27-29(10,11)23(3,4)5)19(2)21(17-15-18-22(25)26-9)28-30(12,13)24(6,7)8/h14-16,18-21H,17H2,1-13H3/b16-14+,18-15+/t19-,20+,21-/m1/s1.

What are the key properties of methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate?

methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate has a molecular weight of 456.82 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate is sourced from PubChem (CID 11259620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).