trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate

C27H38O6SSi — CID 11763044

About trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate (PubChem CID 11763044) has the molecular formula C27H38O6SSi and a molecular weight of 518.75 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate
• PubChem CID: 11763044
• Molecular Formula: C27H38O6SSi
• Molecular Weight: 518.75 g/mol
• Exact Mass: 518.22
• IUPAC Name: trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@H]1C[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(C)(=O)=O
• InChI: InChI=1S/C27H38O6SSi/c1-26(2,3)32-25(28)23-18-22(23)24(33-34(7,29)30)19-31-35(27(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-24H,18-19H2,1-7H3/t22-,23-,24-/m0/s1
• InChIKey: PVUMAWLVZXZBFB-HJOGWXRNSA-N
• XLogP: 3.89
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.75
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate (CID 11763044) is trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(C)(=O)=O.

What is the InChIKey of trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate?

The InChIKey is PVUMAWLVZXZBFB-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H38O6SSi/c1-26(2,3)32-25(28)23-18-22(23)24(33-34(7,29)30)19-31-35(27(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-17,22-24H,18-19H2,1-7H3/t22-,23-,24-/m0/s1.

What are the key properties of trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate?

trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate has a molecular weight of 518.75 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11763044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).