methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate

C27H49IO4Si2 — CID 102463821

About methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate

methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate (PubChem CID 102463821) has the molecular formula C27H49IO4Si2 and a molecular weight of 620.76 g/mol. Its IUPAC name is methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate.

Molecular Properties

• Compound Name: methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate
• PubChem CID: 102463821
• Molecular Formula: C27H49IO4Si2
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.22
• IUPAC Name: methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate
• SMILES: CCCCC/C=C\C=C\[C@@H](C[C@H](O[Si](C)(C)C)[C@@H](I)CC#CCCCC(=O)OC)O[Si](C)(C)C
• InChI: InChI=1S/C27H49IO4Si2/c1-9-10-11-12-13-14-17-20-24(31-33(3,4)5)23-26(32-34(6,7)8)25(28)21-18-15-16-19-22-27(29)30-2/h13-14,17,20,24-26H,9-12,16,19,21-23H2,1-8H3/b14-13-,20-17+/t24-,25-,26-/m0/s1
• InChIKey: BQSFPCXOESJYDZ-BYCVDILWSA-N
• XLogP: 8.05
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate?

The IUPAC name of methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate (CID 102463821) is methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate.

What is the SMILES notation for methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate?

The canonical SMILES for methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate is CCCCC/C=C\C=C\[C@@H](C[C@H](O[Si](C)(C)C)[C@@H](I)CC#CCCCC(=O)OC)O[Si](C)(C)C.

What is the InChIKey of methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate?

The InChIKey is BQSFPCXOESJYDZ-BYCVDILWSA-N. The full InChI is InChI=1S/C27H49IO4Si2/c1-9-10-11-12-13-14-17-20-24(31-33(3,4)5)23-26(32-34(6,7)8)25(28)21-18-15-16-19-22-27(29)30-2/h13-14,17,20,24-26H,9-12,16,19,21-23H2,1-8H3/b14-13-,20-17+/t24-,25-,26-/m0/s1.

What are the key properties of methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate?

methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate has a molecular weight of 620.76 g/mol, XLogP of 8.05, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,9S,11R,12E,14Z)-8-iodo-9,11-bis(trimethylsilyloxy)icosa-12,14-dien-5-ynoate is sourced from PubChem (CID 102463821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).