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

C26H39IO3SSi — CID 11966383

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

(3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 11966383) has the molecular formula C26H39IO3SSi and a molecular weight of 586.65 g/mol. Its IUPAC name is (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

• Compound Name: (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• PubChem CID: 11966383
• Molecular Formula: C26H39IO3SSi
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.14
• IUPAC Name: (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• SMILES: C[C@@H]1C[C@](C[C@H](CCCCCC#CI)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1
• InChI: InChI=1S/C26H39IO3SSi/c1-21-19-26(24(28)29-21,31-23-16-12-10-13-17-23)20-22(15-11-8-7-9-14-18-27)30-32(5,6)25(2,3)4/h10,12-13,16-17,21-22H,7-9,11,15,19-20H2,1-6H3/t21-,22+,26-/m1/s1
• InChIKey: NGJRTVMFPPXGEC-TVZXLZGTSA-N
• XLogP: 7.98
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	7.98
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': 'iodine', '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-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The IUPAC name of (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 11966383) is (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-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-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The canonical SMILES for (3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C[C@@H]1C[C@](C[C@H](CCCCCC#CI)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-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The InChIKey is NGJRTVMFPPXGEC-TVZXLZGTSA-N. The full InChI is InChI=1S/C26H39IO3SSi/c1-21-19-26(24(28)29-21,31-23-16-12-10-13-17-23)20-22(15-11-8-7-9-14-18-27)30-32(5,6)25(2,3)4/h10,12-13,16-17,21-22H,7-9,11,15,19-20H2,1-6H3/t21-,22+,26-/m1/s1.

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

(3R,5R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-9-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 586.65 g/mol, XLogP of 7.98, 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-iodonon-8-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 11966383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).