ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate

C22H44O5Si2 — CID 12036076

About ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate

ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate (PubChem CID 12036076) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate
• PubChem CID: 12036076
• Molecular Formula: C22H44O5Si2
• Molecular Weight: 444.76 g/mol
• Exact Mass: 444.27
• IUPAC Name: ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate
• SMILES: CCOC(=O)/C=C(\C[Si](C)(C)C)[C@H](C[C@]1(CO)OC1(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H44O5Si2/c1-12-25-19(24)13-17(15-28(7,8)9)18(26-29(10,11)20(2,3)4)14-22(16-23)21(5,6)27-22/h13,18,23H,12,14-16H2,1-11H3/b17-13+/t18-,22+/m0/s1
• InChIKey: BMQSSQAXSONDKH-KRVUPIIZSA-N
• XLogP: 5.13
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• 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	5.13
H-Bond Donors ≤ 5	1
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 (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate?

The IUPAC name of ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate (CID 12036076) is ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate.

What is the SMILES notation for ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate?

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

What is the InChIKey of ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate?

The InChIKey is BMQSSQAXSONDKH-KRVUPIIZSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-12-25-19(24)13-17(15-28(7,8)9)18(26-29(10,11)20(2,3)4)14-22(16-23)21(5,6)27-22/h13,18,23H,12,14-16H2,1-11H3/b17-13+/t18-,22+/m0/s1.

What are the key properties of ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate?

ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate has a molecular weight of 444.76 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-(trimethylsilylmethyl)pent-2-enoate is sourced from PubChem (CID 12036076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).