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

C24H43IO4Si — CID 134843266

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

tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate (PubChem CID 134843266) has the molecular formula C24H43IO4Si and a molecular weight of 550.59 g/mol. Its IUPAC name is tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
• PubChem CID: 134843266
• Molecular Formula: C24H43IO4Si
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.20
• IUPAC Name: tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
• SMILES: C[C@@H](/C=C/I)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/C24H43IO4Si/c1-18(13-14-25)15-20-17-21(29-30(8,9)24(5,6)7)16-19(27-20)11-10-12-22(26)28-23(2,3)4/h10,12-14,18-21H,11,15-17H2,1-9H3/b12-10+,14-13+/t18-,19-,20+,21+/m0/s1
• InChIKey: FVXKBHBZEHFSSG-IKOOPOGPSA-N
• XLogP: 7.19
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?

The IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate (CID 134843266) is tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]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-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?

The canonical SMILES for tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate is C[C@@H](/C=C/I)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-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate?

The InChIKey is FVXKBHBZEHFSSG-IKOOPOGPSA-N. The full InChI is InChI=1S/C24H43IO4Si/c1-18(13-14-25)15-20-17-21(29-30(8,9)24(5,6)7)16-19(27-20)11-10-12-22(26)28-23(2,3)4/h10,12-14,18-21H,11,15-17H2,1-9H3/b12-10+,14-13+/t18-,19-,20+,21+/m0/s1.

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

tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate has a molecular weight of 550.59 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate is sourced from PubChem (CID 134843266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).