tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate

C22H40O4Si — CID 135013812

About tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate

tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate (PubChem CID 135013812) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate
• PubChem CID: 135013812
• Molecular Formula: C22H40O4Si
• Molecular Weight: 396.64 g/mol
• Exact Mass: 396.27
• IUPAC Name: tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate
• SMILES: C=CC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)C1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H40O4Si/c1-12-22(9)14-13-16(26-27(10,11)21(6,7)8)15(2)18(23)17(22)19(24)25-20(3,4)5/h12,15-17H,1,13-14H2,2-11H3/t15?,16-,17?,22?/m0/s1
• InChIKey: NDAXEMKADQBMRR-KFAQJWHJSA-N
• XLogP: 5.53
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate (CID 135013812) is tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate is C=CC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)C1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate?

The InChIKey is NDAXEMKADQBMRR-KFAQJWHJSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-12-22(9)14-13-16(26-27(10,11)21(6,7)8)15(2)18(23)17(22)19(24)25-20(3,4)5/h12,15-17H,1,13-14H2,2-11H3/t15?,16-,17?,22?/m0/s1.

What are the key properties of tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate?

tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate has a molecular weight of 396.64 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2,6-dimethyl-7-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 135013812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).