tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane

C26H42Br2O3Si — CID 11082509

About tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane

tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane (PubChem CID 11082509) has the molecular formula C26H42Br2O3Si and a molecular weight of 590.51 g/mol. Its IUPAC name is tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane
• PubChem CID: 11082509
• Molecular Formula: C26H42Br2O3Si
• Molecular Weight: 590.51 g/mol
• Exact Mass: 588.13
• IUPAC Name: tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane
• SMILES: C=CCC[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)[C@H](C=C(Br)Br)OCc1ccc(OC)cc1
• InChI: InChI=1S/C26H42Br2O3Si/c1-9-11-17-26(18-12-10-2,31-32(7,8)25(3,4)5)23(19-24(27)28)30-20-21-13-15-22(29-6)16-14-21/h9,13-16,19,23H,1,10-12,17-18,20H2,2-8H3/t23-,26-/m0/s1
• InChIKey: AZJHPBJPKBNXQT-OZXSUGGESA-N
• XLogP: 9.13
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane (CID 11082509) is tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane is C=CCC[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)[C@H](C=C(Br)Br)OCc1ccc(OC)cc1.

What is the InChIKey of tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane?

The InChIKey is AZJHPBJPKBNXQT-OZXSUGGESA-N. The full InChI is InChI=1S/C26H42Br2O3Si/c1-9-11-17-26(18-12-10-2,31-32(7,8)25(3,4)5)23(19-24(27)28)30-20-21-13-15-22(29-6)16-14-21/h9,13-16,19,23H,1,10-12,17-18,20H2,2-8H3/t23-,26-/m0/s1.

What are the key properties of tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane?

tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane has a molecular weight of 590.51 g/mol, XLogP of 9.13, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane is sourced from PubChem (CID 11082509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).