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

C26H50O3Si2 — CID 70502889

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

(3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one (PubChem CID 70502889) has the molecular formula C26H50O3Si2 and a molecular weight of 466.86 g/mol. Its IUPAC name is (3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one
• PubChem CID: 70502889
• Molecular Formula: C26H50O3Si2
• Molecular Weight: 466.86 g/mol
• Exact Mass: 466.33
• IUPAC Name: (3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one
• SMILES: C=C1C(=O)CC[C@]1(/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)CC(C)C
• InChI: InChI=1S/C26H50O3Si2/c1-12-13-14-15-23(28-31(10,11)25(5,6)7)16-18-26(19-17-24(27)22(26)4)29-30(8,9)20-21(2)3/h16,18,21,23H,4,12-15,17,19-20H2,1-3,5-11H3/b18-16+/t23-,26-/m0/s1
• InChIKey: ASBMEPPEBKBYSR-JPGBGMDZSA-N
• XLogP: 8.05
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• 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 (3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one?

The IUPAC name of (3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one (CID 70502889) is (3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one.

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

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

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

The InChIKey is ASBMEPPEBKBYSR-JPGBGMDZSA-N. The full InChI is InChI=1S/C26H50O3Si2/c1-12-13-14-15-23(28-31(10,11)25(5,6)7)16-18-26(19-17-24(27)22(26)4)29-30(8,9)20-21(2)3/h16,18,21,23H,4,12-15,17,19-20H2,1-3,5-11H3/b18-16+/t23-,26-/m0/s1.

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

(3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one has a molecular weight of 466.86 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-[dimethyl(2-methylpropyl)silyl]oxy-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 70502889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).