methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate

C17H31IO3Si — CID 14608603

About methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate

methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate (PubChem CID 14608603) has the molecular formula C17H31IO3Si and a molecular weight of 438.42 g/mol. Its IUPAC name is methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate.

Molecular Properties

• Compound Name: methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate
• PubChem CID: 14608603
• Molecular Formula: C17H31IO3Si
• Molecular Weight: 438.42 g/mol
• Exact Mass: 438.11
• IUPAC Name: methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate
• SMILES: COC(=O)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\C=C/I
• InChI: InChI=1S/C17H31IO3Si/c1-13(11-10-12-18)14(17(5,6)15(19)20-7)21-22(8,9)16(2,3)4/h10-12,14H,1-9H3/b12-10-,13-11-/t14-/m1/s1
• InChIKey: DKZWPRKQXHUJAL-IITYJQOESA-N
• XLogP: 5.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.42
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate (CID 14608603) is methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate.

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

The canonical SMILES for methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate is COC(=O)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\C=C/I.

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

The InChIKey is DKZWPRKQXHUJAL-IITYJQOESA-N. The full InChI is InChI=1S/C17H31IO3Si/c1-13(11-10-12-18)14(17(5,6)15(19)20-7)21-22(8,9)16(2,3)4/h10-12,14H,1-9H3/b12-10-,13-11-/t14-/m1/s1.

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

methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate has a molecular weight of 438.42 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate is sourced from PubChem (CID 14608603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).