[(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate

C27H40O5S2Si — CID 10840087

About [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate

[(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate (PubChem CID 10840087) has the molecular formula C27H40O5S2Si and a molecular weight of 536.83 g/mol. Its IUPAC name is [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate
• PubChem CID: 10840087
• Molecular Formula: C27H40O5S2Si
• Molecular Weight: 536.83 g/mol
• Exact Mass: 536.21
• IUPAC Name: [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate
• SMILES: Cc1ccc([S@](=O)/C(=C/C(C)C)[C@@H](OS(C)(=O)=O)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
• InChI: InChI=1S/C27H40O5S2Si/c1-20(2)19-24(33(28)23-17-15-21(3)16-18-23)26(31-34(7,29)30)25(22-13-11-10-12-14-22)32-35(8,9)27(4,5)6/h10-20,25-26H,1-9H3/b24-19+/t25-,26+,33-/m0/s1
• InChIKey: PVXOGYACZWIYDE-KRQWJSBWSA-N
• XLogP: 6.75
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.83
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate?

The IUPAC name of [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate (CID 10840087) is [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate.

What is the SMILES notation for [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate?

The canonical SMILES for [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate is Cc1ccc([S@](=O)/C(=C/C(C)C)[C@@H](OS(C)(=O)=O)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.

What is the InChIKey of [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate?

The InChIKey is PVXOGYACZWIYDE-KRQWJSBWSA-N. The full InChI is InChI=1S/C27H40O5S2Si/c1-20(2)19-24(33(28)23-17-15-21(3)16-18-23)26(31-34(7,29)30)25(22-13-11-10-12-14-22)32-35(8,9)27(4,5)6/h10-20,25-26H,1-9H3/b24-19+/t25-,26+,33-/m0/s1.

What are the key properties of [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate?

[(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate has a molecular weight of 536.83 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate is sourced from PubChem (CID 10840087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).