(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate

C44H81I2O10PSi2 — CID 91107759

About (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate

(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate (PubChem CID 91107759) has the molecular formula C44H81I2O10PSi2 and a molecular weight of 1111.08 g/mol. Its IUPAC name is (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate.

Molecular Properties

• Compound Name: (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate
• PubChem CID: 91107759
• Molecular Formula: C44H81I2O10PSi2
• Molecular Weight: 1111.08 g/mol
• Exact Mass: 1110.32
• IUPAC Name: (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate
• SMILES: CC(/C=C\I)=C\[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.CCOP(=O)(OCC)C(C)C(=O)OC.COC(=O)C(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)/C=C\I
• InChI: InChI=1S/C20H35IO3Si.C16H29IO2Si.C8H17O5P/c1-15(12-13-21)14-17(3)18(11-10-16(2)19(22)23-7)24-25(8,9)20(4,5)6;1-13(8-10-17)12-14(2)15(9-11-18)19-20(6,7)16(3,4)5;1-5-12-14(10,13-6-2)7(3)8(9)11-4/h10,12-14,17-18H,11H2,1-9H3;8,10-12,14-15H,9H2,1-7H3;7H,5-6H2,1-4H3/b13-12-,15-14+,16-10?;10-8-,13-12+;/t17-,18-;14-,15-;/m00./s1
• InChIKey: GQEMXZIIHNLKFY-XLIKCZGISA-N
• XLogP: 13.73
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.08
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate?

The IUPAC name of (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate (CID 91107759) is (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate.

What is the SMILES notation for (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate?

The canonical SMILES for (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate is CC(/C=C\I)=C\[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.CCOP(=O)(OCC)C(C)C(=O)OC.COC(=O)C(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)/C=C\I.

What is the InChIKey of (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate?

The InChIKey is GQEMXZIIHNLKFY-XLIKCZGISA-N. The full InChI is InChI=1S/C20H35IO3Si.C16H29IO2Si.C8H17O5P/c1-15(12-13-21)14-17(3)18(11-10-16(2)19(22)23-7)24-25(8,9)20(4,5)6;1-13(8-10-17)12-14(2)15(9-11-18)19-20(6,7)16(3,4)5;1-5-12-14(10,13-6-2)7(3)8(9)11-4/h10,12-14,17-18H,11H2,1-9H3;8,10-12,14-15H,9H2,1-7H3;7H,5-6H2,1-4H3/b13-12-,15-14+,16-10?;10-8-,13-12+;/t17-,18-;14-,15-;/m00./s1.

What are the key properties of (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate?

(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate has a molecular weight of 1111.08 g/mol, XLogP of 13.73, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienal;methyl (5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-2,6,8-trimethyldeca-2,7,9-trienoate;methyl 2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 91107759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).