bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane

C20H29BrO3SSi — CID 10072811

About bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane

bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane (PubChem CID 10072811) has the molecular formula C20H29BrO3SSi and a molecular weight of 457.51 g/mol. Its IUPAC name is bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane.

Molecular Properties

• Compound Name: bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane
• PubChem CID: 10072811
• Molecular Formula: C20H29BrO3SSi
• Molecular Weight: 457.51 g/mol
• Exact Mass: 456.08
• IUPAC Name: bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane
• SMILES: CCO[C@@H]1C=C[C@H](O[Si](C)(C)CBr)[C@@H](C/C=C/CSc2ccccc2)O1
• InChI: InChI=1S/C20H29BrO3SSi/c1-4-22-20-14-13-19(24-26(2,3)16-21)18(23-20)12-8-9-15-25-17-10-6-5-7-11-17/h5-11,13-14,18-20H,4,12,15-16H2,1-3H3/b9-8+/t18-,19+,20+/m1/s1
• InChIKey: OTZCWCSGGNKRDL-KETBWLHESA-N
• XLogP: 5.57
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane?

The IUPAC name of bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane (CID 10072811) is bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane.

What is the SMILES notation for bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane?

The canonical SMILES for bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane is CCO[C@@H]1C=C[C@H](O[Si](C)(C)CBr)[C@@H](C/C=C/CSc2ccccc2)O1.

What is the InChIKey of bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane?

The InChIKey is OTZCWCSGGNKRDL-KETBWLHESA-N. The full InChI is InChI=1S/C20H29BrO3SSi/c1-4-22-20-14-13-19(24-26(2,3)16-21)18(23-20)12-8-9-15-25-17-10-6-5-7-11-17/h5-11,13-14,18-20H,4,12,15-16H2,1-3H3/b9-8+/t18-,19+,20+/m1/s1.

What are the key properties of bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane?

bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane has a molecular weight of 457.51 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 10072811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).