butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate

C23H48O6Si2 — CID 10719390

About butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate

butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate (PubChem CID 10719390) has the molecular formula C23H48O6Si2 and a molecular weight of 476.80 g/mol. Its IUPAC name is butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate.

Molecular Properties

• Compound Name: butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate
• PubChem CID: 10719390
• Molecular Formula: C23H48O6Si2
• Molecular Weight: 476.80 g/mol
• Exact Mass: 476.30
• IUPAC Name: butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate
• SMILES: CCCCOC(=O)[C@@H](O)C/C=C\[C@@H](CO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C
• InChI: InChI=1S/C23H48O6Si2/c1-10-11-15-27-22(25)21(24)14-12-13-20(18-29-31(8,9)23(2,3)4)28-19-26-16-17-30(5,6)7/h12-13,20-21,24H,10-11,14-19H2,1-9H3/b13-12-/t20-,21-/m0/s1
• InChIKey: IBRNHHDKKPYEFR-WVBBQCPNSA-N
• XLogP: 5.36
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.80
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate?

The IUPAC name of butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate (CID 10719390) is butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate.

What is the SMILES notation for butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate?

The canonical SMILES for butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate is CCCCOC(=O)[C@@H](O)C/C=C\[C@@H](CO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C.

What is the InChIKey of butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate?

The InChIKey is IBRNHHDKKPYEFR-WVBBQCPNSA-N. The full InChI is InChI=1S/C23H48O6Si2/c1-10-11-15-27-22(25)21(24)14-12-13-20(18-29-31(8,9)23(2,3)4)28-19-26-16-17-30(5,6)7/h12-13,20-21,24H,10-11,14-19H2,1-9H3/b13-12-/t20-,21-/m0/s1.

What are the key properties of butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate?

butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate has a molecular weight of 476.80 g/mol, XLogP of 5.36, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-(2-trimethylsilylethoxymethoxy)hept-4-enoate is sourced from PubChem (CID 10719390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).