[(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate

C49H91IO6Si3 — CID 134845728

About [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate

[(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate (PubChem CID 134845728) has the molecular formula C49H91IO6Si3 and a molecular weight of 987.42 g/mol. Its IUPAC name is [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate.

Molecular Properties

• Compound Name: [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate
• PubChem CID: 134845728
• Molecular Formula: C49H91IO6Si3
• Molecular Weight: 987.42 g/mol
• Exact Mass: 986.52
• IUPAC Name: [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate
• SMILES: C=C/C=C\[C@H](C)[C@H](OC(=O)/C=C\C=C\[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCC[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C\I)O[Si](CC)(CC)CC
• InChI: InChI=1S/C49H91IO6Si3/c1-18-25-30-41(10)48(53-46(52)34-29-27-31-39(8)44(36-38-51)54-57(16,17)49(13,14)15)43(12)45(55-58(19-2,20-3)21-4)33-28-26-32-40(9)47(42(11)35-37-50)56-59(22-5,23-6)24-7/h18,25,27,29-31,34-35,37-45,47-48H,1,19-24,26,28,32-33,36H2,2-17H3/b30-25-,31-27+,34-29-,37-35-/t39-,40+,41+,42+,43+,44+,45-,47-,48+/m1/s1
• InChIKey: ZBQAOFFMJHNCLP-WRKDQJAFSA-N
• XLogP: 15.20
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.42
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate?

The IUPAC name of [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate (CID 134845728) is [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate.

What is the SMILES notation for [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate?

The canonical SMILES for [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate is C=C/C=C\[C@H](C)[C@H](OC(=O)/C=C\C=C\[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCC[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C\I)O[Si](CC)(CC)CC.

What is the InChIKey of [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate?

The InChIKey is ZBQAOFFMJHNCLP-WRKDQJAFSA-N. The full InChI is InChI=1S/C49H91IO6Si3/c1-18-25-30-41(10)48(53-46(52)34-29-27-31-39(8)44(36-38-51)54-57(16,17)49(13,14)15)43(12)45(55-58(19-2,20-3)21-4)33-28-26-32-40(9)47(42(11)35-37-50)56-59(22-5,23-6)24-7/h18,25,27,29-31,34-35,37-45,47-48H,1,19-24,26,28,32-33,36H2,2-17H3/b30-25-,31-27+,34-29-,37-35-/t39-,40+,41+,42+,43+,44+,45-,47-,48+/m1/s1.

What are the key properties of [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate?

[(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate has a molecular weight of 987.42 g/mol, XLogP of 15.20, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate is sourced from PubChem (CID 134845728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).