tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane

C25H48Br2O2Si2 — CID 15188015

About tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane

tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane (PubChem CID 15188015) has the molecular formula C25H48Br2O2Si2 and a molecular weight of 596.64 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane
• PubChem CID: 15188015
• Molecular Formula: C25H48Br2O2Si2
• Molecular Weight: 596.64 g/mol
• Exact Mass: 594.16
• IUPAC Name: tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane
• SMILES: C=C(C)[C@@]1(O[Si](CC)(CC)CC)CC[C@@]1(CCCC=C(Br)Br)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H48Br2O2Si2/c1-11-31(12-2,13-3)29-25(21(4)5)19-18-24(25,17-15-14-16-22(26)27)20-28-30(9,10)23(6,7)8/h16H,4,11-15,17-20H2,1-3,5-10H3/t24-,25-/m0/s1
• InChIKey: XMYAUMYZFQYPCE-DQEYMECFSA-N
• XLogP: 9.93
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane (CID 15188015) is tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane is C=C(C)[C@@]1(O[Si](CC)(CC)CC)CC[C@@]1(CCCC=C(Br)Br)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane?

The InChIKey is XMYAUMYZFQYPCE-DQEYMECFSA-N. The full InChI is InChI=1S/C25H48Br2O2Si2/c1-11-31(12-2,13-3)29-25(21(4)5)19-18-24(25,17-15-14-16-22(26)27)20-28-30(9,10)23(6,7)8/h16H,4,11-15,17-20H2,1-3,5-10H3/t24-,25-/m0/s1.

What are the key properties of tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane?

tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane has a molecular weight of 596.64 g/mol, XLogP of 9.93, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(1S,2S)-1-(5,5-dibromopent-4-enyl)-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]methoxy]-dimethylsilane is sourced from PubChem (CID 15188015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).