[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate

C37H48O4Si — CID 15974333

About [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate

[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate (PubChem CID 15974333) has the molecular formula C37H48O4Si and a molecular weight of 584.87 g/mol. Its IUPAC name is [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate.

Molecular Properties

• Compound Name: [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate
• PubChem CID: 15974333
• Molecular Formula: C37H48O4Si
• Molecular Weight: 584.87 g/mol
• Exact Mass: 584.33
• IUPAC Name: [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate
• SMILES: C=CC1=C([C@H](OC(C)=O)[C@@]23C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](O2)C(C)(C)[C@@H]3C=C)CCCC1
• InChI: InChI=1S/C37H48O4Si/c1-9-27-19-17-18-24-30(27)33(39-26(3)38)37-25-31(34(40-37)36(7,8)32(37)10-2)41-42(35(4,5)6,28-20-13-11-14-21-28)29-22-15-12-16-23-29/h9-16,20-23,31-34H,1-2,17-19,24-25H2,3-8H3/t31-,32-,33-,34-,37-/m0/s1
• InChIKey: RLUDSXZCHOMDSU-ZJGIWPNTSA-N
• XLogP: 7.29
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.87
LogP ≤ 5	7.29
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'}

Frequently Asked Questions

What is the IUPAC name of [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate?

The IUPAC name of [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate (CID 15974333) is [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate.

What is the SMILES notation for [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate?

The canonical SMILES for [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate is C=CC1=C([C@H](OC(C)=O)[C@@]23C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](O2)C(C)(C)[C@@H]3C=C)CCCC1.

What is the InChIKey of [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate?

The InChIKey is RLUDSXZCHOMDSU-ZJGIWPNTSA-N. The full InChI is InChI=1S/C37H48O4Si/c1-9-27-19-17-18-24-30(27)33(39-26(3)38)37-25-31(34(40-37)36(7,8)32(37)10-2)41-42(35(4,5)6,28-20-13-11-14-21-28)29-22-15-12-16-23-29/h9-16,20-23,31-34H,1-2,17-19,24-25H2,3-8H3/t31-,32-,33-,34-,37-/m0/s1.

What are the key properties of [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate?

[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate has a molecular weight of 584.87 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate is sourced from PubChem (CID 15974333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).