[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate

C27H54O5Si — CID 10601001

About [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate

[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate (PubChem CID 10601001) has the molecular formula C27H54O5Si and a molecular weight of 486.81 g/mol. Its IUPAC name is [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
• PubChem CID: 10601001
• Molecular Formula: C27H54O5Si
• Molecular Weight: 486.81 g/mol
• Exact Mass: 486.37
• IUPAC Name: [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
• SMILES: CC/C=C/[C@H](C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCOC(=O)C(C)(C)C)OC)OC
• InChI: InChI=1S/C27H54O5Si/c1-14-15-16-20(2)23(30-11)19-24(32-33(12,13)27(7,8)9)21(3)22(29-10)17-18-31-25(28)26(4,5)6/h15-16,20-24H,14,17-19H2,1-13H3/b16-15+/t20-,21-,22+,23+,24+/m0/s1
• InChIKey: CKQIKVUSYXPVJT-FTELBFGDSA-N
• XLogP: 7.01
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.81
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate?

The IUPAC name of [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate (CID 10601001) is [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate is CC/C=C/[C@H](C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCOC(=O)C(C)(C)C)OC)OC.

What is the InChIKey of [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate?

The InChIKey is CKQIKVUSYXPVJT-FTELBFGDSA-N. The full InChI is InChI=1S/C27H54O5Si/c1-14-15-16-20(2)23(30-11)19-24(32-33(12,13)27(7,8)9)21(3)22(29-10)17-18-31-25(28)26(4,5)6/h15-16,20-24H,14,17-19H2,1-13H3/b16-15+/t20-,21-,22+,23+,24+/m0/s1.

What are the key properties of [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate?

[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate has a molecular weight of 486.81 g/mol, XLogP of 7.01, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10601001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).