methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate

C40H86O6Si3Sn — CID 139249824

About methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate

methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate (PubChem CID 139249824) has the molecular formula C40H86O6Si3Sn and a molecular weight of 866.09 g/mol. Its IUPAC name is methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate.

Molecular Properties

• Compound Name: methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate
• PubChem CID: 139249824
• Molecular Formula: C40H86O6Si3Sn
• Molecular Weight: 866.09 g/mol
• Exact Mass: 866.48
• IUPAC Name: methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate
• SMILES: CCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H59O6Si3.3C4H9.Sn/c1-23(33-36(12,13)27(2,3)4)25(32-22-31-19-20-35(9,10)11)21-24(17-16-18-26(29)30-8)34-37(14,15)28(5,6)7;3*1-3-4-2;/h18,23-25H,17,19-22H2,1-15H3;3*1,3-4H2,2H3;/t23-,24+,25-;;;;/m1..../s1
• InChIKey: ZFMTYNHDWODGMC-WYFKOZGKSA-N
• XLogP: 12.75
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.09
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate?

The IUPAC name of methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate (CID 139249824) is methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate.

What is the SMILES notation for methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate?

The canonical SMILES for methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate is CCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate?

The InChIKey is ZFMTYNHDWODGMC-WYFKOZGKSA-N. The full InChI is InChI=1S/C28H59O6Si3.3C4H9.Sn/c1-23(33-36(12,13)27(2,3)4)25(32-22-31-19-20-35(9,10)11)21-24(17-16-18-26(29)30-8)34-37(14,15)28(5,6)7;3*1-3-4-2;/h18,23-25H,17,19-22H2,1-15H3;3*1,3-4H2,2H3;/t23-,24+,25-;;;;/m1..../s1.

What are the key properties of methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate?

methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate has a molecular weight of 866.09 g/mol, XLogP of 12.75, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate is sourced from PubChem (CID 139249824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).