[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate

C26H46O4Si2 — CID 134885252

About [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate

[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate (PubChem CID 134885252) has the molecular formula C26H46O4Si2 and a molecular weight of 478.82 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate
• PubChem CID: 134885252
• Molecular Formula: C26H46O4Si2
• Molecular Weight: 478.82 g/mol
• Exact Mass: 478.29
• IUPAC Name: [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate
• SMILES: CC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](OC(C)=O)[C@@H](C/C=C/C#C[Si](C)(C)C)O1
• InChI: InChI=1S/C26H46O4Si2/c1-11-12-14-18-23(30-32(9,10)26(3,4)5)25-20-24(28-21(2)27)22(29-25)17-15-13-16-19-31(6,7)8/h12-15,22-25H,11,17-18,20H2,1-10H3/b14-12+,15-13+/t22-,23+,24-,25-/m1/s1
• InChIKey: VHFFFDKTXCXVPE-IVBHMBRISA-N
• XLogP: 6.65
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.82
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate (CID 134885252) is [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate is CC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](OC(C)=O)[C@@H](C/C=C/C#C[Si](C)(C)C)O1.

What is the InChIKey of [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate?

The InChIKey is VHFFFDKTXCXVPE-IVBHMBRISA-N. The full InChI is InChI=1S/C26H46O4Si2/c1-11-12-14-18-23(30-32(9,10)26(3,4)5)25-20-24(28-21(2)27)22(29-25)17-15-13-16-19-31(6,7)8/h12-15,22-25H,11,17-18,20H2,1-10H3/b14-12+,15-13+/t22-,23+,24-,25-/m1/s1.

What are the key properties of [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate?

[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate has a molecular weight of 478.82 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-[(E)-5-trimethylsilylpent-2-en-4-ynyl]oxolan-3-yl] acetate is sourced from PubChem (CID 134885252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).