ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate

C22H44O5Si2 — CID 10599438

About ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate

ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate (PubChem CID 10599438) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate
• PubChem CID: 10599438
• Molecular Formula: C22H44O5Si2
• Molecular Weight: 444.76 g/mol
• Exact Mass: 444.27
• IUPAC Name: ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate
• SMILES: CCOC(=O)/C=C(\C)[C@H](C[C@]1(CO[Si](C)(C)C)OC1(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H44O5Si2/c1-13-24-19(23)14-17(2)18(26-29(11,12)20(3,4)5)15-22(21(6,7)27-22)16-25-28(8,9)10/h14,18H,13,15-16H2,1-12H3/b17-14+/t18-,22+/m0/s1
• InChIKey: DXHTWRZSGNNCAU-SWYPDFTJSA-N
• XLogP: 5.68
• TPSA: 57.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.76
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate (CID 10599438) is ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate is CCOC(=O)/C=C(\C)[C@H](C[C@]1(CO[Si](C)(C)C)OC1(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate?

The InChIKey is DXHTWRZSGNNCAU-SWYPDFTJSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-13-24-19(23)14-17(2)18(26-29(11,12)20(3,4)5)15-22(21(6,7)27-22)16-25-28(8,9)10/h14,18H,13,15-16H2,1-12H3/b17-14+/t18-,22+/m0/s1.

What are the key properties of ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate?

ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate has a molecular weight of 444.76 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 10599438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).