[(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate

C27H51IO4Si2 — CID 44518866

About [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate

[(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate (PubChem CID 44518866) has the molecular formula C27H51IO4Si2 and a molecular weight of 622.78 g/mol. Its IUPAC name is [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate.

Molecular Properties

• Compound Name: [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate
• PubChem CID: 44518866
• Molecular Formula: C27H51IO4Si2
• Molecular Weight: 622.78 g/mol
• Exact Mass: 622.24
• IUPAC Name: [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate
• SMILES: C=CC[C@@H](CC(=C)CC(OC(C)=O)[C@@](C)(/C=C/I)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C27H51IO4Si2/c1-11-18-25(31-33(12-2,13-3)14-4)21-23(8)22-26(30-24(9)29)27(10,19-20-28)32-34(15-5,16-6)17-7/h11,19-20,25-26H,1,8,12-18,21-22H2,2-7,9-10H3/b20-19+/t25-,26?,27+/m0/s1
• InChIKey: YCSBDNIYGPAECF-AZTOMZQJSA-N
• XLogP: 8.95
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.78
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate?

The IUPAC name of [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate (CID 44518866) is [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate.

What is the SMILES notation for [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate?

The canonical SMILES for [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate is C=CC[C@@H](CC(=C)CC(OC(C)=O)[C@@](C)(/C=C/I)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC.

What is the InChIKey of [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate?

The InChIKey is YCSBDNIYGPAECF-AZTOMZQJSA-N. The full InChI is InChI=1S/C27H51IO4Si2/c1-11-18-25(31-33(12-2,13-3)14-4)21-23(8)22-26(30-24(9)29)27(10,19-20-28)32-34(15-5,16-6)17-7/h11,19-20,25-26H,1,8,12-18,21-22H2,2-7,9-10H3/b20-19+/t25-,26?,27+/m0/s1.

What are the key properties of [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate?

[(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate has a molecular weight of 622.78 g/mol, XLogP of 8.95, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3R,8S)-1-iodo-3-methyl-6-methylidene-3,8-bis(triethylsilyloxy)undeca-1,10-dien-4-yl] acetate is sourced from PubChem (CID 44518866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).