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

C19H32O5Si — CID 11152857

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

[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 11152857) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
• PubChem CID: 11152857
• Molecular Formula: C19H32O5Si
• Molecular Weight: 368.55 g/mol
• Exact Mass: 368.20
• IUPAC Name: [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
• SMILES: CC(=O)O[C@H]1C(/C=C/C(C)(C)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]21
• InChI: InChI=1S/C19H32O5Si/c1-12(20)22-15-13(9-10-19(5,6)21)11-14(16-17(15)23-16)24-25(7,8)18(2,3)4/h9-11,14-17,21H,1-8H3/b10-9+/t14-,15+,16+,17-/m1/s1
• InChIKey: ZMZNSXUYCIBGBB-FQJGLFJISA-N
• XLogP: 3.34
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.55
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
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 [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?

The IUPAC name of [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 11152857) is [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

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

The canonical SMILES for [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CC(=O)O[C@H]1C(/C=C/C(C)(C)O)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]21.

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

The InChIKey is ZMZNSXUYCIBGBB-FQJGLFJISA-N. The full InChI is InChI=1S/C19H32O5Si/c1-12(20)22-15-13(9-10-19(5,6)21)11-14(16-17(15)23-16)24-25(7,8)18(2,3)4/h9-11,14-17,21H,1-8H3/b10-9+/t14-,15+,16+,17-/m1/s1.

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

[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 368.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 11152857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).