(3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C29H48O3SSi2 — CID 10995052

About (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10995052) has the molecular formula C29H48O3SSi2 and a molecular weight of 532.94 g/mol. Its IUPAC name is (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

• Compound Name: (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• PubChem CID: 10995052
• Molecular Formula: C29H48O3SSi2
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.29
• IUPAC Name: (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• SMILES: C[C@@H]1C[C@](C[C@H](CCCCCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1
• InChI: InChI=1S/C29H48O3SSi2/c1-24-22-29(27(30)31-24,33-26-19-15-13-16-20-26)23-25(32-35(8,9)28(2,3)4)18-14-11-10-12-17-21-34(5,6)7/h13,15-16,19-20,24-25H,10-12,14,18,22-23H2,1-9H3/t24-,25+,29-/m1/s1
• InChIKey: SVDOJEOMJJECLL-BEYSDYMESA-N
• XLogP: 8.46
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The IUPAC name of (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10995052) is (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

What is the SMILES notation for (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The canonical SMILES for (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C[C@@H]1C[C@](C[C@H](CCCCCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1.

What is the InChIKey of (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The InChIKey is SVDOJEOMJJECLL-BEYSDYMESA-N. The full InChI is InChI=1S/C29H48O3SSi2/c1-24-22-29(27(30)31-24,33-26-19-15-13-16-20-26)23-25(32-35(8,9)28(2,3)4)18-14-11-10-12-17-21-34(5,6)7/h13,15-16,19-20,24-25H,10-12,14,18,22-23H2,1-9H3/t24-,25+,29-/m1/s1.

What are the key properties of (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

(3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 532.94 g/mol, XLogP of 8.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-trimethylsilylnon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10995052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).