[(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane

C24H40O3SSi — CID 101397143

About [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane

[(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane (PubChem CID 101397143) has the molecular formula C24H40O3SSi and a molecular weight of 436.73 g/mol. Its IUPAC name is [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane
• PubChem CID: 101397143
• Molecular Formula: C24H40O3SSi
• Molecular Weight: 436.73 g/mol
• Exact Mass: 436.25
• IUPAC Name: [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane
• SMILES: CC/C=C/[C@]1(S(=O)c2ccc(C)cc2)O[C@@H]1[C@@H](CCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H40O3SSi/c1-9-11-13-21(27-29(7,8)23(4,5)6)22-24(26-22,18-12-10-2)28(25)20-16-14-19(3)15-17-20/h12,14-18,21-22H,9-11,13H2,1-8H3/b18-12+/t21-,22-,24-,28?/m1/s1
• InChIKey: HRHNBOWOKJCMOF-WJKZOLBFSA-N
• XLogP: 6.74
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.73
LogP ≤ 5	6.74
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane (CID 101397143) is [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane is CC/C=C/[C@]1(S(=O)c2ccc(C)cc2)O[C@@H]1[C@@H](CCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane?

The InChIKey is HRHNBOWOKJCMOF-WJKZOLBFSA-N. The full InChI is InChI=1S/C24H40O3SSi/c1-9-11-13-21(27-29(7,8)23(4,5)6)22-24(26-22,18-12-10-2)28(25)20-16-14-19(3)15-17-20/h12,14-18,21-22H,9-11,13H2,1-8H3/b18-12+/t21-,22-,24-,28?/m1/s1.

What are the key properties of [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane?

[(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane has a molecular weight of 436.73 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(2R,3R)-3-[(E)-but-1-enyl]-3-(4-methylphenyl)sulfinyloxiran-2-yl]pentoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 101397143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).