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

C20H35IO5Si — CID 154721874

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

methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate (PubChem CID 154721874) has the molecular formula C20H35IO5Si and a molecular weight of 510.49 g/mol. Its IUPAC name is methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate.

Molecular Properties

• Compound Name: methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate
• PubChem CID: 154721874
• Molecular Formula: C20H35IO5Si
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.13
• IUPAC Name: methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate
• SMILES: COCO[C@@H](/C=C/C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(C)=C\I
• InChI: InChI=1S/C20H35IO5Si/c1-15(13-21)12-16(2)19(26-27(8,9)20(3,4)5)17(25-14-23-6)10-11-18(22)24-7/h10-13,17,19H,14H2,1-9H3/b11-10+,15-13-,16-12+/t17-,19-/m0/s1
• InChIKey: HZSHUOCWBWBQOC-NCUBTNDSSA-N
• XLogP: 5.38
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate?

The IUPAC name of methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate (CID 154721874) is methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate.

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

The canonical SMILES for methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate is COCO[C@@H](/C=C/C(=O)OC)[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,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate?

The InChIKey is HZSHUOCWBWBQOC-NCUBTNDSSA-N. The full InChI is InChI=1S/C20H35IO5Si/c1-15(13-21)12-16(2)19(26-27(8,9)20(3,4)5)17(25-14-23-6)10-11-18(22)24-7/h10-13,17,19H,14H2,1-9H3/b11-10+,15-13-,16-12+/t17-,19-/m0/s1.

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

methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate has a molecular weight of 510.49 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate is sourced from PubChem (CID 154721874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).