(1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one

C27H52O3Si2 — CID 134872623

About (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one

(1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 134872623) has the molecular formula C27H52O3Si2 and a molecular weight of 480.88 g/mol. Its IUPAC name is (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one
• PubChem CID: 134872623
• Molecular Formula: C27H52O3Si2
• Molecular Weight: 480.88 g/mol
• Exact Mass: 480.35
• IUPAC Name: (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one
• SMILES: CCCCCC(/C=C/[C@H]1[C@H]2CC(=O)[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H52O3Si2/c1-12-13-14-15-20(29-31(8,9)26(2,3)4)16-17-21-22-19-25(23(21)18-24(22)28)30-32(10,11)27(5,6)7/h16-17,20-23,25H,12-15,18-19H2,1-11H3/b17-16+/t20?,21-,22-,23-,25+/m1/s1
• InChIKey: ACWCBMTTYWTKKL-DDGVLSIDSA-N
• XLogP: 8.13
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.88
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one?

The IUPAC name of (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one (CID 134872623) is (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one?

The canonical SMILES for (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one is CCCCCC(/C=C/[C@H]1[C@H]2CC(=O)[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one?

The InChIKey is ACWCBMTTYWTKKL-DDGVLSIDSA-N. The full InChI is InChI=1S/C27H52O3Si2/c1-12-13-14-15-20(29-31(8,9)26(2,3)4)16-17-21-22-19-25(23(21)18-24(22)28)30-32(10,11)27(5,6)7/h16-17,20-23,25H,12-15,18-19H2,1-11H3/b17-16+/t20?,21-,22-,23-,25+/m1/s1.

What are the key properties of (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one?

(1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 480.88 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 134872623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).