[(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate

C46H85IO7Si3 — CID 11216859

About [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate

[(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate (PubChem CID 11216859) has the molecular formula C46H85IO7Si3 and a molecular weight of 961.34 g/mol. Its IUPAC name is [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 11216859
• Molecular Formula: C46H85IO7Si3
• Molecular Weight: 961.34 g/mol
• Exact Mass: 960.46
• IUPAC Name: [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
• SMILES: C=C[C@@H](C)[C@@H](/C=C/C(C)=C/CC[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H](OC(=O)/C(C)=C/C(C)=C/I)[C@@H](O[Si](CC)(CC)CC)C(=O)CC)OC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C46H85IO7Si3/c1-17-38(14)41(52-55(19-3,20-4)21-5)32-31-36(12)29-28-30-42(53-56(22-6,23-7)24-8)43(50-16)34-44(51-46(49)39(15)33-37(13)35-47)45(40(48)18-2)54-57(25-9,26-10)27-11/h17,29,31-33,35,38,41-45H,1,18-28,30,34H2,2-16H3/b32-31+,36-29+,37-35+,39-33+/t38-,41-,42+,43+,44+,45+/m1/s1
• InChIKey: QIQBFKOZJCMYPS-FXHRDQLWSA-N
• XLogP: 13.84
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.34
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?

The IUPAC name of [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate (CID 11216859) is [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate.

What is the SMILES notation for [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?

The canonical SMILES for [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate is C=C[C@@H](C)[C@@H](/C=C/C(C)=C/CC[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H](OC(=O)/C(C)=C/C(C)=C/I)[C@@H](O[Si](CC)(CC)CC)C(=O)CC)OC)O[Si](CC)(CC)CC.

What is the InChIKey of [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?

The InChIKey is QIQBFKOZJCMYPS-FXHRDQLWSA-N. The full InChI is InChI=1S/C46H85IO7Si3/c1-17-38(14)41(52-55(19-3,20-4)21-5)32-31-36(12)29-28-30-42(53-56(22-6,23-7)24-8)43(50-16)34-44(51-46(49)39(15)33-37(13)35-47)45(40(48)18-2)54-57(25-9,26-10)27-11/h17,29,31-33,35,38,41-45H,1,18-28,30,34H2,2-16H3/b32-31+,36-29+,37-35+,39-33+/t38-,41-,42+,43+,44+,45+/m1/s1.

What are the key properties of [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?

[(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 961.34 g/mol, XLogP of 13.84, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 11216859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).