tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate

C22H42O5Si — CID 11825839

About tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate

tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate (PubChem CID 11825839) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate.

Molecular Properties

• Compound Name: tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate
• PubChem CID: 11825839
• Molecular Formula: C22H42O5Si
• Molecular Weight: 414.66 g/mol
• Exact Mass: 414.28
• IUPAC Name: tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate
• SMILES: C=CC(C)(C)[C@H](C[C@H](O)CC(=O)CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H42O5Si/c1-12-22(8,9)18(27-28(10,11)21(5,6)7)14-16(23)13-17(24)15-19(25)26-20(2,3)4/h12,16,18,23H,1,13-15H2,2-11H3/t16-,18+/m1/s1
• InChIKey: HXTIQLLPXDXKOS-AEFFLSMTSA-N
• XLogP: 5.03
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate?

The IUPAC name of tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate (CID 11825839) is tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate.

What is the SMILES notation for tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate?

The canonical SMILES for tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate is C=CC(C)(C)[C@H](C[C@H](O)CC(=O)CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate?

The InChIKey is HXTIQLLPXDXKOS-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-12-22(8,9)18(27-28(10,11)21(5,6)7)14-16(23)13-17(24)15-19(25)26-20(2,3)4/h12,16,18,23H,1,13-15H2,2-11H3/t16-,18+/m1/s1.

What are the key properties of tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate?

tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate has a molecular weight of 414.66 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-3-oxodec-9-enoate is sourced from PubChem (CID 11825839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).