ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C21H40O5Si2 — CID 11144433

About ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 11144433) has the molecular formula C21H40O5Si2 and a molecular weight of 428.72 g/mol. Its IUPAC name is ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
• PubChem CID: 11144433
• Molecular Formula: C21H40O5Si2
• Molecular Weight: 428.72 g/mol
• Exact Mass: 428.24
• IUPAC Name: ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
• SMILES: CCOC(=O)C1=C[C@@H]2O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H40O5Si2/c1-12-23-19(22)14-13-15-17(24-15)18(26-28(10,11)21(5,6)7)16(14)25-27(8,9)20(2,3)4/h13,15-18H,12H2,1-11H3/t15-,16+,17-,18-/m0/s1
• InChIKey: OZFHZFPMXBOHFJ-MHORFTMASA-N
• XLogP: 5.04
• TPSA: 57.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?

The IUPAC name of ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 11144433) is ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

What is the SMILES notation for ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?

The canonical SMILES for ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is CCOC(=O)C1=C[C@@H]2O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?

The InChIKey is OZFHZFPMXBOHFJ-MHORFTMASA-N. The full InChI is InChI=1S/C21H40O5Si2/c1-12-23-19(22)14-13-15-17(24-15)18(26-28(10,11)21(5,6)7)16(14)25-27(8,9)20(2,3)4/h13,15-18H,12H2,1-11H3/t15-,16+,17-,18-/m0/s1.

What are the key properties of ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?

ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 428.72 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 11144433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).