cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one

C26H50O3Si2 — CID 10863595

About cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one (PubChem CID 10863595) has the molecular formula C26H50O3Si2 and a molecular weight of 466.86 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

• Compound Name: cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one
• PubChem CID: 10863595
• Molecular Formula: C26H50O3Si2
• Molecular Weight: 466.86 g/mol
• Exact Mass: 466.33
• IUPAC Name: cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one
• SMILES: C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H50O3Si2/c1-13-14-15-16-21(28-30(9,10)25(3,4)5)17-18-22-20(2)23(27)19-24(22)29-31(11,12)26(6,7)8/h17-18,21-22,24H,2,13-16,19H2,1,3-12H3/b18-17+/t21-,22+,24+/m0/s1
• InChIKey: IGKHFOHAYMJIQY-XOIHXQNASA-N
• XLogP: 8.05
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.86
LogP ≤ 5	8.05
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one?

The IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one (CID 10863595) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one.

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

The canonical SMILES for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one?

The InChIKey is IGKHFOHAYMJIQY-XOIHXQNASA-N. The full InChI is InChI=1S/C26H50O3Si2/c1-13-14-15-16-21(28-30(9,10)25(3,4)5)17-18-22-20(2)23(27)19-24(22)29-31(11,12)26(6,7)8/h17-18,21-22,24H,2,13-16,19H2,1,3-12H3/b18-17+/t21-,22+,24+/m0/s1.

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

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one has a molecular weight of 466.86 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 10863595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).