tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate

C23H44O5Si — CID 134843265

About tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate

tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate (PubChem CID 134843265) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate
• PubChem CID: 134843265
• Molecular Formula: C23H44O5Si
• Molecular Weight: 428.69 g/mol
• Exact Mass: 428.30
• IUPAC Name: tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate
• SMILES: C[C@@H](CO)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C/C=C/C(=O)OC(C)(C)C)O1
• InChI: InChI=1S/C23H44O5Si/c1-17(16-24)13-19-15-20(28-29(8,9)23(5,6)7)14-18(26-19)11-10-12-21(25)27-22(2,3)4/h10,12,17-20,24H,11,13-16H2,1-9H3/b12-10+/t17-,18+,19-,20-/m1/s1
• InChIKey: CNGUBSSQFSDCSQ-KCFPBJEMSA-N
• XLogP: 5.23
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.69
LogP ≤ 5	5.23
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate?

The IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate (CID 134843265) is tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate.

What is the SMILES notation for tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate?

The canonical SMILES for tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate is C[C@@H](CO)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C/C=C/C(=O)OC(C)(C)C)O1.

What is the InChIKey of tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate?

The InChIKey is CNGUBSSQFSDCSQ-KCFPBJEMSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-17(16-24)13-19-15-20(28-29(8,9)23(5,6)7)14-18(26-19)11-10-12-21(25)27-22(2,3)4/h10,12,17-20,24H,11,13-16H2,1-9H3/b12-10+/t17-,18+,19-,20-/m1/s1.

What are the key properties of tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate?

tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate has a molecular weight of 428.69 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-hydroxy-2-methylpropyl]oxan-2-yl]but-2-enoate is sourced from PubChem (CID 134843265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).