(E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol

C23H44O4Si2 — CID 135067261

About (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol

(E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol (PubChem CID 135067261) has the molecular formula C23H44O4Si2 and a molecular weight of 440.77 g/mol. Its IUPAC name is (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol.

Molecular Properties

• Compound Name: (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol
• PubChem CID: 135067261
• Molecular Formula: C23H44O4Si2
• Molecular Weight: 440.77 g/mol
• Exact Mass: 440.28
• IUPAC Name: (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol
• SMILES: CC[Si](CC)(CC)OC1C(/C=C/C(C)(C)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]12
• InChI: InChI=1S/C23H44O4Si2/c1-11-29(12-2,13-3)27-19-17(14-15-23(7,8)24)16-18(20-21(19)25-20)26-28(9,10)22(4,5)6/h14-16,18-21,24H,11-13H2,1-10H3/b15-14+/t18-,19?,20+,21-/m1/s1
• InChIKey: IEFULTIDDDTABJ-MGWQGDMHSA-N
• XLogP: 5.80
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol?

The IUPAC name of (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol (CID 135067261) is (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol.

What is the SMILES notation for (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol?

The canonical SMILES for (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol is CC[Si](CC)(CC)OC1C(/C=C/C(C)(C)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]12.

What is the InChIKey of (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol?

The InChIKey is IEFULTIDDDTABJ-MGWQGDMHSA-N. The full InChI is InChI=1S/C23H44O4Si2/c1-11-29(12-2,13-3)27-19-17(14-15-23(7,8)24)16-18(20-21(19)25-20)26-28(9,10)22(4,5)6/h14-16,18-21,24H,11-13H2,1-10H3/b15-14+/t18-,19?,20+,21-/m1/s1.

What are the key properties of (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol?

(E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol has a molecular weight of 440.77 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 135067261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).