methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate

C29H54O5Si2 — CID 11261209

About methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate

methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate (PubChem CID 11261209) has the molecular formula C29H54O5Si2 and a molecular weight of 538.92 g/mol. Its IUPAC name is methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate.

Molecular Properties

• Compound Name: methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate
• PubChem CID: 11261209
• Molecular Formula: C29H54O5Si2
• Molecular Weight: 538.92 g/mol
• Exact Mass: 538.35
• IUPAC Name: methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate
• SMILES: COC(=O)/C=C/C(=O)[C@H](C)[C@H](/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C29H54O5Si2/c1-21(2)36(22(3)4,23(5)6)34-27(25(8)26(30)16-18-28(31)32-12)17-15-24(7)19-20-33-35(13,14)29(9,10)11/h15-19,21-23,25,27H,20H2,1-14H3/b17-15+,18-16+,24-19+/t25-,27-/m0/s1
• InChIKey: DBVVAFWLYZSHCU-QPJAZRCZSA-N
• XLogP: 8.01
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.92
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate?

The IUPAC name of methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate (CID 11261209) is methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate.

What is the SMILES notation for methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate?

The canonical SMILES for methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate is COC(=O)/C=C/C(=O)[C@H](C)[C@H](/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate?

The InChIKey is DBVVAFWLYZSHCU-QPJAZRCZSA-N. The full InChI is InChI=1S/C29H54O5Si2/c1-21(2)36(22(3)4,23(5)6)34-27(25(8)26(30)16-18-28(31)32-12)17-15-24(7)19-20-33-35(13,14)29(9,10)11/h15-19,21-23,25,27H,20H2,1-14H3/b17-15+,18-16+,24-19+/t25-,27-/m0/s1.

What are the key properties of methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate?

methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate has a molecular weight of 538.92 g/mol, XLogP of 8.01, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate is sourced from PubChem (CID 11261209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).