[(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

C22H36O4SSi — CID 90821783

About [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 90821783) has the molecular formula C22H36O4SSi and a molecular weight of 424.68 g/mol. Its IUPAC name is [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 90821783
• Molecular Formula: C22H36O4SSi
• Molecular Weight: 424.68 g/mol
• Exact Mass: 424.21
• IUPAC Name: [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CO[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H](C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C22H36O4SSi/c1-16(2)21-19(26-28(7,8)22(3,4)5)14-17(25-6)15-20(21)27(23,24)18-12-10-9-11-13-18/h9-13,15-17,19,21H,14H2,1-8H3/t17-,19+,21+/m1/s1
• InChIKey: WQEDSANVDZHXLX-LMNJBCLMSA-N
• XLogP: 5.43
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 90821783) is [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is CO[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H](C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is WQEDSANVDZHXLX-LMNJBCLMSA-N. The full InChI is InChI=1S/C22H36O4SSi/c1-16(2)21-19(26-28(7,8)22(3,4)5)14-17(25-6)15-20(21)27(23,24)18-12-10-9-11-13-18/h9-13,15-17,19,21H,14H2,1-8H3/t17-,19+,21+/m1/s1.

What are the key properties of [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?

[(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 424.68 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 90821783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).