methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate

C29H58O3SiSn — CID 71480971

About methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate

methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate (PubChem CID 71480971) has the molecular formula C29H58O3SiSn and a molecular weight of 601.58 g/mol. Its IUPAC name is methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate.

Molecular Properties

• Compound Name: methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate
• PubChem CID: 71480971
• Molecular Formula: C29H58O3SiSn
• Molecular Weight: 601.58 g/mol
• Exact Mass: 602.32
• IUPAC Name: methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate
• SMILES: CCCC[Sn](/C=C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OC)(CCCC)CCCC
• InChI: InChI=1S/C17H31O3Si.3C4H9.Sn/c1-11-12-13(2)14(17(6,7)15(18)19-8)20-21(9,10)16(3,4)5;3*1-3-4-2;/h1,11-12,14H,2-10H3;3*1,3-4H2,2H3;/b11-1?,13-12+;;;;/t14-;;;;/m1..../s1
• InChIKey: ALHKLBMJXKDHJX-LEXGTPTFSA-N
• XLogP: 9.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate?

The IUPAC name of methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate (CID 71480971) is methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate.

What is the SMILES notation for methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate?

The canonical SMILES for methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate is CCCC[Sn](/C=C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OC)(CCCC)CCCC.

What is the InChIKey of methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate?

The InChIKey is ALHKLBMJXKDHJX-LEXGTPTFSA-N. The full InChI is InChI=1S/C17H31O3Si.3C4H9.Sn/c1-11-12-13(2)14(17(6,7)15(18)19-8)20-21(9,10)16(3,4)5;3*1-3-4-2;/h1,11-12,14H,2-10H3;3*1,3-4H2,2H3;/b11-1?,13-12+;;;;/t14-;;;;/m1..../s1.

What are the key properties of methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate?

methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate has a molecular weight of 601.58 g/mol, XLogP of 9.47, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate is sourced from PubChem (CID 71480971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).