dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate

C28H36O5Si — CID 134813788

About dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate

dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate (PubChem CID 134813788) has the molecular formula C28H36O5Si and a molecular weight of 480.68 g/mol. Its IUPAC name is dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate
• PubChem CID: 134813788
• Molecular Formula: C28H36O5Si
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.23
• IUPAC Name: dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate
• SMILES: C=C[C@H](C(=C)O[Si](C)(C)C(C)(C)C)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H36O5Si/c1-8-24(21(2)33-34(6,7)28(3,4)5)25(26(29)31-19-22-15-11-9-12-16-22)27(30)32-20-23-17-13-10-14-18-23/h8-18,24-25H,1-2,19-20H2,3-7H3/t24-/m1/s1
• InChIKey: HHEQGRXFERACJL-XMMPIXPASA-N
• XLogP: 6.43
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate?

The IUPAC name of dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate (CID 134813788) is dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate.

What is the SMILES notation for dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate?

The canonical SMILES for dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate is C=C[C@H](C(=C)O[Si](C)(C)C(C)(C)C)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate?

The InChIKey is HHEQGRXFERACJL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H36O5Si/c1-8-24(21(2)33-34(6,7)28(3,4)5)25(26(29)31-19-22-15-11-9-12-16-22)27(30)32-20-23-17-13-10-14-18-23/h8-18,24-25H,1-2,19-20H2,3-7H3/t24-/m1/s1.

What are the key properties of dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate?

dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate has a molecular weight of 480.68 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate is sourced from PubChem (CID 134813788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).