(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one

C21H44O5Si2 — CID 11797007

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one (PubChem CID 11797007) has the molecular formula C21H44O5Si2 and a molecular weight of 432.75 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one
• PubChem CID: 11797007
• Molecular Formula: C21H44O5Si2
• Molecular Weight: 432.75 g/mol
• Exact Mass: 432.27
• IUPAC Name: (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one
• SMILES: CC(=O)[C@H](C[C@]1(COCOCC[Si](C)(C)C)OC1(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H44O5Si2/c1-17(22)18(25-28(10,11)19(2,3)4)14-21(20(5,6)26-21)15-24-16-23-12-13-27(7,8)9/h18H,12-16H2,1-11H3/t18-,21+/m0/s1
• InChIKey: CHVMWJYFEGWJGN-GHTZIAJQSA-N
• XLogP: 5.23
• TPSA: 57.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.75
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one?

The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one (CID 11797007) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one.

What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one?

The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one is CC(=O)[C@H](C[C@]1(COCOCC[Si](C)(C)C)OC1(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one?

The InChIKey is CHVMWJYFEGWJGN-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H44O5Si2/c1-17(22)18(25-28(10,11)19(2,3)4)14-21(20(5,6)26-21)15-24-16-23-12-13-27(7,8)9/h18H,12-16H2,1-11H3/t18-,21+/m0/s1.

What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one?

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one has a molecular weight of 432.75 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]butan-2-one is sourced from PubChem (CID 11797007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).