ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate

C46H73IO8Si2 — CID 146029476

About ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate

ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate (PubChem CID 146029476) has the molecular formula C46H73IO8Si2 and a molecular weight of 937.16 g/mol. Its IUPAC name is ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate
• PubChem CID: 146029476
• Molecular Formula: C46H73IO8Si2
• Molecular Weight: 937.16 g/mol
• Exact Mass: 936.39
• IUPAC Name: ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate
• SMILES: CCC/C(=C\COc1c(I)cc(CC(C)C)c(OCc2ccccc2)c1CO[Si](C)(C)C(C)(C)C)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)OCC)O[C@@H]1CC
• InChI: InChI=1S/C46H73IO8Si2/c1-16-22-34(38(48)29-40(55-57(14,15)45(9,10)11)46(39(17-2)54-46)43(49)50-18-3)25-26-51-42-36(31-53-56(12,13)44(6,7)8)41(35(27-32(4)5)28-37(42)47)52-30-33-23-20-19-21-24-33/h19-21,23-25,28,32,39-40H,16-18,22,26-27,29-31H2,1-15H3/b34-25+/t39-,40+,46-/m1/s1
• InChIKey: KYIJKSXMKHCSPF-KXIMKINCSA-N
• XLogP: 12.16
• TPSA: 92.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.16
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate?

The IUPAC name of ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate (CID 146029476) is ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate.

What is the SMILES notation for ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate?

The canonical SMILES for ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate is CCC/C(=C\COc1c(I)cc(CC(C)C)c(OCc2ccccc2)c1CO[Si](C)(C)C(C)(C)C)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)OCC)O[C@@H]1CC.

What is the InChIKey of ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate?

The InChIKey is KYIJKSXMKHCSPF-KXIMKINCSA-N. The full InChI is InChI=1S/C46H73IO8Si2/c1-16-22-34(38(48)29-40(55-57(14,15)45(9,10)11)46(39(17-2)54-46)43(49)50-18-3)25-26-51-42-36(31-53-56(12,13)44(6,7)8)41(35(27-32(4)5)28-37(42)47)52-30-33-23-20-19-21-24-33/h19-21,23-25,28,32,39-40H,16-18,22,26-27,29-31H2,1-15H3/b34-25+/t39-,40+,46-/m1/s1.

What are the key properties of ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate?

ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate has a molecular weight of 937.16 g/mol, XLogP of 12.16, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R)-2-[(1S,4E)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-iodo-4-(2-methylpropyl)-3-phenylmethoxyphenoxy]ethylidene]-3-oxoheptyl]-3-ethyloxirane-2-carboxylate is sourced from PubChem (CID 146029476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).