2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate

C23H45IO4Si2 — CID 134887041

About 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate

2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate (PubChem CID 134887041) has the molecular formula C23H45IO4Si2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
• PubChem CID: 134887041
• Molecular Formula: C23H45IO4Si2
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
• SMILES: CC(C)[Si](O[C@@H](/C=C/I)[C@@H](C)/C=C/C(=O)OCOCC[Si](C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C23H45IO4Si2/c1-18(2)30(19(3)4,20(5)6)28-22(13-14-24)21(7)11-12-23(25)27-17-26-15-16-29(8,9)10/h11-14,18-22H,15-17H2,1-10H3/b12-11+,14-13+/t21-,22-/m0/s1
• InChIKey: NFOGQDFWXUFNBI-UGUBCGCLSA-N
• XLogP: 7.54
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	7.54
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

The IUPAC name of 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate (CID 134887041) is 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate.

What is the SMILES notation for 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

The canonical SMILES for 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate is CC(C)[Si](O[C@@H](/C=C/I)[C@@H](C)/C=C/C(=O)OCOCC[Si](C)(C)C)(C(C)C)C(C)C.

What is the InChIKey of 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

The InChIKey is NFOGQDFWXUFNBI-UGUBCGCLSA-N. The full InChI is InChI=1S/C23H45IO4Si2/c1-18(2)30(19(3)4,20(5)6)28-22(13-14-24)21(7)11-12-23(25)27-17-26-15-16-29(8,9)10/h11-14,18-22H,15-17H2,1-10H3/b12-11+,14-13+/t21-,22-/m0/s1.

What are the key properties of 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate?

2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate has a molecular weight of 568.69 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate is sourced from PubChem (CID 134887041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).