2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one

C26H40O2SSi — CID 15040854

About 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one

2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one (PubChem CID 15040854) has the molecular formula C26H40O2SSi and a molecular weight of 444.76 g/mol. Its IUPAC name is 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one
• PubChem CID: 15040854
• Molecular Formula: C26H40O2SSi
• Molecular Weight: 444.76 g/mol
• Exact Mass: 444.25
• IUPAC Name: 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one
• SMILES: CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\Sc1ccccc1)C1=CCCCC1=O
• InChI: InChI=1S/C26H40O2SSi/c1-19(2)25(28-30(7,8)26(4,5)6)20(3)18-24(22-16-12-13-17-23(22)27)29-21-14-10-9-11-15-21/h9-11,14-16,18-20,25H,12-13,17H2,1-8H3/b24-18-/t20-,25+/m0/s1
• InChIKey: NCLJXUPQFKJTEY-FAZUUGCBSA-N
• XLogP: 8.02
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.76
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one?

The IUPAC name of 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one (CID 15040854) is 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one.

What is the SMILES notation for 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one?

The canonical SMILES for 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one is CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\Sc1ccccc1)C1=CCCCC1=O.

What is the InChIKey of 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one?

The InChIKey is NCLJXUPQFKJTEY-FAZUUGCBSA-N. The full InChI is InChI=1S/C26H40O2SSi/c1-19(2)25(28-30(7,8)26(4,5)6)20(3)18-24(22-16-12-13-17-23(22)27)29-21-14-10-9-11-15-21/h9-11,14-16,18-20,25H,12-13,17H2,1-8H3/b24-18-/t20-,25+/m0/s1.

What are the key properties of 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one?

2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one has a molecular weight of 444.76 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 15040854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).