methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate

C37H71IO5Si3 — CID 138977844

About methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate

methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate (PubChem CID 138977844) has the molecular formula C37H71IO5Si3 and a molecular weight of 807.13 g/mol. Its IUPAC name is methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate.

Molecular Properties

• Compound Name: methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
• PubChem CID: 138977844
• Molecular Formula: C37H71IO5Si3
• Molecular Weight: 807.13 g/mol
• Exact Mass: 806.37
• IUPAC Name: methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate
• SMILES: CC[C@@H](/C=C(\C)[C@H](C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I
• InChI: InChI=1S/C37H71IO5Si3/c1-18-31(34(30(6)27-38)43-46(19-2,20-3)21-4)26-29(5)33(42-45(16,17)37(10,11)12)25-23-22-24-32(35(39)40-13)28-41-44(14,15)36(7,8)9/h22-24,26-27,31,33-34H,18-21,25,28H2,1-17H3/b23-22+,29-26+,30-27+,32-24+/t31-,33-,34-/m0/s1
• InChIKey: ZHSIQPFDCZDZHP-NDRQGJEJSA-N
• XLogP: 12.15
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.13
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate?

The IUPAC name of methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate (CID 138977844) is methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate.

What is the SMILES notation for methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate?

The canonical SMILES for methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate is CC[C@@H](/C=C(\C)[C@H](C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)/C(C)=C/I.

What is the InChIKey of methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate?

The InChIKey is ZHSIQPFDCZDZHP-NDRQGJEJSA-N. The full InChI is InChI=1S/C37H71IO5Si3/c1-18-31(34(30(6)27-38)43-46(19-2,20-3)21-4)26-29(5)33(42-45(16,17)37(10,11)12)25-23-22-24-32(35(39)40-13)28-41-44(14,15)36(7,8)9/h22-24,26-27,31,33-34H,18-21,25,28H2,1-17H3/b23-22+,29-26+,30-27+,32-24+/t31-,33-,34-/m0/s1.

What are the key properties of methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate?

methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate has a molecular weight of 807.13 g/mol, XLogP of 12.15, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,7S,8E,10S,11R,12E)-7-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-ethyl-13-iodo-8,12-dimethyl-11-triethylsilyloxytrideca-2,4,8,12-tetraenoate is sourced from PubChem (CID 138977844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).