[(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane

C21H35BrO3Si — CID 10388682

About [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane

[(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane (PubChem CID 10388682) has the molecular formula C21H35BrO3Si and a molecular weight of 443.50 g/mol. Its IUPAC name is [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane
• PubChem CID: 10388682
• Molecular Formula: C21H35BrO3Si
• Molecular Weight: 443.50 g/mol
• Exact Mass: 442.15
• IUPAC Name: [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane
• SMILES: CC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](C=C=CBr)C[C@H]2O1
• InChI: InChI=1S/C21H35BrO3Si/c1-7-8-9-12-17(25-26(5,6)21(2,3)4)19-15-20-18(24-19)14-16(23-20)11-10-13-22/h8-9,11,13,16-20H,7,12,14-15H2,1-6H3/b9-8+/t10?,16-,17+,18-,19-,20-/m1/s1
• InChIKey: KCLLYWVUIXLQLS-GHXNGKJRSA-N
• XLogP: 6.11
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane (CID 10388682) is [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane is CC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](C=C=CBr)C[C@H]2O1.

What is the InChIKey of [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane?

The InChIKey is KCLLYWVUIXLQLS-GHXNGKJRSA-N. The full InChI is InChI=1S/C21H35BrO3Si/c1-7-8-9-12-17(25-26(5,6)21(2,3)4)19-15-20-18(24-19)14-16(23-20)11-10-13-22/h8-9,11,13,16-20H,7,12,14-15H2,1-6H3/b9-8+/t10?,16-,17+,18-,19-,20-/m1/s1.

What are the key properties of [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane?

[(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 443.50 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 10388682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).