methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate

C19H33IO3Si — CID 71681419

About methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate

methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate (PubChem CID 71681419) has the molecular formula C19H33IO3Si and a molecular weight of 464.46 g/mol. Its IUPAC name is methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate.

Molecular Properties

• Compound Name: methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate
• PubChem CID: 71681419
• Molecular Formula: C19H33IO3Si
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.12
• IUPAC Name: methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate
• SMILES: COC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(C)=C\I
• InChI: InChI=1S/C19H33IO3Si/c1-14(13-20)12-16(3)18(15(2)10-11-17(21)22-7)23-24(8,9)19(4,5)6/h10-13,15,18H,1-9H3/b11-10+,14-13-,16-12+/t15-,18+/m0/s1
• InChIKey: WHMRJDZSRPKRKF-NUMSMUMTSA-N
• XLogP: 6.03
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	6.03
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate?

The IUPAC name of methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate (CID 71681419) is methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate.

What is the SMILES notation for methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate?

The canonical SMILES for methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate is COC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(C)=C\I.

What is the InChIKey of methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate?

The InChIKey is WHMRJDZSRPKRKF-NUMSMUMTSA-N. The full InChI is InChI=1S/C19H33IO3Si/c1-14(13-20)12-16(3)18(15(2)10-11-17(21)22-7)23-24(8,9)19(4,5)6/h10-13,15,18H,1-9H3/b11-10+,14-13-,16-12+/t15-,18+/m0/s1.

What are the key properties of methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate?

methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate has a molecular weight of 464.46 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4S,5R,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4,6,8-trimethylnona-2,6,8-trienoate is sourced from PubChem (CID 71681419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).