(1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol

C28H32O4S2Si — CID 10951500

About (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol

(1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol (PubChem CID 10951500) has the molecular formula C28H32O4S2Si and a molecular weight of 524.78 g/mol. Its IUPAC name is (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol.

Molecular Properties

• Compound Name: (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol
• PubChem CID: 10951500
• Molecular Formula: C28H32O4S2Si
• Molecular Weight: 524.78 g/mol
• Exact Mass: 524.15
• IUPAC Name: (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol
• SMILES: CC(C)(C)[Si](O[C@H]1[C@H](O)[C@H]2C[S@@](=O)[C@@H]1[C@@H](Sc1ccccc1)O2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H32O4S2Si/c1-28(2,3)35(21-15-9-5-10-16-21,22-17-11-6-12-18-22)32-25-24(29)23-19-34(30)26(25)27(31-23)33-20-13-7-4-8-14-20/h4-18,23-27,29H,19H2,1-3H3/t23-,24-,25+,26+,27-,34-/m1/s1
• InChIKey: VURLRGMPTOKMAV-SFWVDTQBSA-N
• XLogP: 3.94
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.78
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol?

The IUPAC name of (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol (CID 10951500) is (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol.

What is the SMILES notation for (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol?

The canonical SMILES for (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol is CC(C)(C)[Si](O[C@H]1[C@H](O)[C@H]2C[S@@](=O)[C@@H]1[C@@H](Sc1ccccc1)O2)(c1ccccc1)c1ccccc1.

What is the InChIKey of (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol?

The InChIKey is VURLRGMPTOKMAV-SFWVDTQBSA-N. The full InChI is InChI=1S/C28H32O4S2Si/c1-28(2,3)35(21-15-9-5-10-16-21,22-17-11-6-12-18-22)32-25-24(29)23-19-34(30)26(25)27(31-23)33-20-13-7-4-8-14-20/h4-18,23-27,29H,19H2,1-3H3/t23-,24-,25+,26+,27-,34-/m1/s1.

What are the key properties of (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol?

(1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol has a molecular weight of 524.78 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5λ4-thiabicyclo[2.2.2]octan-7-ol is sourced from PubChem (CID 10951500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).