[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate

C22H42O5Si — CID 11495330

About [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate

[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate (PubChem CID 11495330) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
• PubChem CID: 11495330
• Molecular Formula: C22H42O5Si
• Molecular Weight: 414.66 g/mol
• Exact Mass: 414.28
• IUPAC Name: [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
• SMILES: C=C[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C
• InChI: InChI=1S/C22H42O5Si/c1-13-16-18(26-22(9,10)25-16)17(27-28(11,12)21(6,7)8)15(2)14-24-19(23)20(3,4)5/h13,15-18H,1,14H2,2-12H3/t15-,16+,17-,18-/m0/s1
• InChIKey: JMRCNPCYWGPJJK-MHORFTMASA-N
• XLogP: 5.31
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate (CID 11495330) is [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate is C=C[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C.

What is the InChIKey of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?

The InChIKey is JMRCNPCYWGPJJK-MHORFTMASA-N. The full InChI is InChI=1S/C22H42O5Si/c1-13-16-18(26-22(9,10)25-16)17(27-28(11,12)21(6,7)8)15(2)14-24-19(23)20(3,4)5/h13,15-18H,1,14H2,2-12H3/t15-,16+,17-,18-/m0/s1.

What are the key properties of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?

[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate has a molecular weight of 414.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11495330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).