(Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one

C24H40O2SSi — CID 10938713

About (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one

(Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one (PubChem CID 10938713) has the molecular formula C24H40O2SSi and a molecular weight of 420.74 g/mol. Its IUPAC name is (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one.

Molecular Properties

• Compound Name: (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one
• PubChem CID: 10938713
• Molecular Formula: C24H40O2SSi
• Molecular Weight: 420.74 g/mol
• Exact Mass: 420.25
• IUPAC Name: (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one
• SMILES: CC(C)C(=O)/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc1ccccc1
• InChI: InChI=1S/C24H40O2SSi/c1-17(2)22(25)21(27-20-14-12-11-13-15-20)16-19(5)23(18(3)4)26-28(9,10)24(6,7)8/h11-19,23H,1-10H3/b21-16-/t19-,23+/m0/s1
• InChIKey: QRCDOEKCFJJJLI-JSRQMMCBSA-N
• XLogP: 7.57
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.74
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one?

The IUPAC name of (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one (CID 10938713) is (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one.

What is the SMILES notation for (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one?

The canonical SMILES for (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one is CC(C)C(=O)/C(=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)Sc1ccccc1.

What is the InChIKey of (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one?

The InChIKey is QRCDOEKCFJJJLI-JSRQMMCBSA-N. The full InChI is InChI=1S/C24H40O2SSi/c1-17(2)22(25)21(27-20-14-12-11-13-15-20)16-19(5)23(18(3)4)26-28(9,10)24(6,7)8/h11-19,23H,1-10H3/b21-16-/t19-,23+/m0/s1.

What are the key properties of (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one?

(Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one has a molecular weight of 420.74 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-4-phenylsulfanylnon-4-en-3-one is sourced from PubChem (CID 10938713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).