[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate

C25H40O5SSi — CID 11730528

About [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate

[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate (PubChem CID 11730528) has the molecular formula C25H40O5SSi and a molecular weight of 480.74 g/mol. Its IUPAC name is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate
• PubChem CID: 11730528
• Molecular Formula: C25H40O5SSi
• Molecular Weight: 480.74 g/mol
• Exact Mass: 480.24
• IUPAC Name: [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate
• SMILES: C=C([C@H]1COC(CC)(CC)O1)[C@H](O[Si](C)(C)C(C)(C)C)C(OC(C)=O)Sc1ccccc1
• InChI: InChI=1S/C25H40O5SSi/c1-10-25(11-2)27-17-21(29-25)18(3)22(30-32(8,9)24(5,6)7)23(28-19(4)26)31-20-15-13-12-14-16-20/h12-16,21-23H,3,10-11,17H2,1-2,4-9H3/t21-,22+,23?/m1/s1
• InChIKey: RSEGIIDHKXNBEC-AXWGZAFASA-N
• XLogP: 6.55
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.74
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate?

The IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate (CID 11730528) is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate.

What is the SMILES notation for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate?

The canonical SMILES for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate is C=C([C@H]1COC(CC)(CC)O1)[C@H](O[Si](C)(C)C(C)(C)C)C(OC(C)=O)Sc1ccccc1.

What is the InChIKey of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate?

The InChIKey is RSEGIIDHKXNBEC-AXWGZAFASA-N. The full InChI is InChI=1S/C25H40O5SSi/c1-10-25(11-2)27-17-21(29-25)18(3)22(30-32(8,9)24(5,6)7)23(28-19(4)26)31-20-15-13-12-14-16-20/h12-16,21-23H,3,10-11,17H2,1-2,4-9H3/t21-,22+,23?/m1/s1.

What are the key properties of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate?

[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate has a molecular weight of 480.74 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate is sourced from PubChem (CID 11730528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).