trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one

C21H32O3SSi — CID 10023453

About trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one

trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one (PubChem CID 10023453) has the molecular formula C21H32O3SSi and a molecular weight of 392.64 g/mol. Its IUPAC name is trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one
• PubChem CID: 10023453
• Molecular Formula: C21H32O3SSi
• Molecular Weight: 392.64 g/mol
• Exact Mass: 392.18
• IUPAC Name: trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one
• SMILES: CO/C=C/C(Sc1ccccc1)[C@@H]1CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H32O3SSi/c1-21(2,3)26(5,6)24-19-15-16(22)14-18(19)20(12-13-23-4)25-17-10-8-7-9-11-17/h7-13,18-20H,14-15H2,1-6H3/b13-12+/t18-,19-,20?/m1/s1
• InChIKey: XQLURFWATPTMSW-RHPSINQUSA-N
• XLogP: 5.68
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one?

The IUPAC name of trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one (CID 10023453) is trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one.

What is the SMILES notation for trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one?

The canonical SMILES for trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one is CO/C=C/C(Sc1ccccc1)[C@@H]1CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one?

The InChIKey is XQLURFWATPTMSW-RHPSINQUSA-N. The full InChI is InChI=1S/C21H32O3SSi/c1-21(2,3)26(5,6)24-19-15-16(22)14-18(19)20(12-13-23-4)25-17-10-8-7-9-11-17/h7-13,18-20H,14-15H2,1-6H3/b13-12+/t18-,19-,20?/m1/s1.

What are the key properties of trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one?

trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one has a molecular weight of 392.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-methoxy-1-phenylsulfanylprop-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 10023453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).