tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane

C28H56O3Sn — CID 177472834

About tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane

tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane (PubChem CID 177472834) has the molecular formula C28H56O3Sn and a molecular weight of 559.46 g/mol. Its IUPAC name is tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane.

Molecular Properties

• Compound Name: tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane
• PubChem CID: 177472834
• Molecular Formula: C28H56O3Sn
• Molecular Weight: 559.46 g/mol
• Exact Mass: 560.33
• IUPAC Name: tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane
• SMILES: CCCC[Sn](/C=C/[C@@H](C)C/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](C)OCOC)(CCCC)CCCC
• InChI: InChI=1S/C16H29O3.3C4H9.Sn/c1-8-12(2)9-13(3)10-14(4)16(18-7)15(5)19-11-17-6;3*1-3-4-2;/h1,8,10,12,14-16H,9,11H2,2-7H3;3*1,3-4H2,2H3;/b8-1?,13-10+;;;;/t12-,14+,15-,16-;;;;/m1..../s1
• InChIKey: SAGSMHOHAQGUQQ-RKKBDLNKSA-N
• XLogP: 8.56
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane?

The IUPAC name of tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane (CID 177472834) is tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane.

What is the SMILES notation for tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane?

The canonical SMILES for tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane is CCCC[Sn](/C=C/[C@@H](C)C/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](C)OCOC)(CCCC)CCCC.

What is the InChIKey of tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane?

The InChIKey is SAGSMHOHAQGUQQ-RKKBDLNKSA-N. The full InChI is InChI=1S/C16H29O3.3C4H9.Sn/c1-8-12(2)9-13(3)10-14(4)16(18-7)15(5)19-11-17-6;3*1-3-4-2;/h1,8,10,12,14-16H,9,11H2,2-7H3;3*1,3-4H2,2H3;/b8-1?,13-10+;;;;/t12-,14+,15-,16-;;;;/m1..../s1.

What are the key properties of tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane?

tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane has a molecular weight of 559.46 g/mol, XLogP of 8.56, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tributyl-[(1E,3S,5E,7S,8R,9R)-8-methoxy-9-(methoxymethoxy)-3,5,7-trimethyldeca-1,5-dienyl]stannane is sourced from PubChem (CID 177472834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).