dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate

C32H43FO5Si — CID 134813817

About dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate

dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate (PubChem CID 134813817) has the molecular formula C32H43FO5Si and a molecular weight of 554.78 g/mol. Its IUPAC name is dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate
• PubChem CID: 134813817
• Molecular Formula: C32H43FO5Si
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.29
• IUPAC Name: dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate
• SMILES: C=C[C@H](/C(=C/CCCCF)O[Si](C)(C)C(C)(C)C)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H43FO5Si/c1-7-27(28(21-15-10-16-22-33)38-39(5,6)32(2,3)4)29(30(34)36-23-25-17-11-8-12-18-25)31(35)37-24-26-19-13-9-14-20-26/h7-9,11-14,17-21,27,29H,1,10,15-16,22-24H2,2-6H3/b28-21-/t27-/m1/s1
• InChIKey: GJEUIYQZFZCCKF-XPEAAXJTSA-N
• XLogP: 7.94
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	7.94
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': 'Aliphatic_long_chain', '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,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate?

The IUPAC name of dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate (CID 134813817) is dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate.

What is the SMILES notation for dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate?

The canonical SMILES for dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate is C=C[C@H](/C(=C/CCCCF)O[Si](C)(C)C(C)(C)C)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate?

The InChIKey is GJEUIYQZFZCCKF-XPEAAXJTSA-N. The full InChI is InChI=1S/C32H43FO5Si/c1-7-27(28(21-15-10-16-22-33)38-39(5,6)32(2,3)4)29(30(34)36-23-25-17-11-8-12-18-25)31(35)37-24-26-19-13-9-14-20-26/h7-9,11-14,17-21,27,29H,1,10,15-16,22-24H2,2-6H3/b28-21-/t27-/m1/s1.

What are the key properties of dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate?

dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate has a molecular weight of 554.78 g/mol, XLogP of 7.94, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-fluoronona-1,4-dien-3-yl]propanedioate is sourced from PubChem (CID 134813817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).