ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate

C22H40O4Si — CID 11463622

About ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate

ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate (PubChem CID 11463622) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
• PubChem CID: 11463622
• Molecular Formula: C22H40O4Si
• Molecular Weight: 396.64 g/mol
• Exact Mass: 396.27
• IUPAC Name: ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1C(=O)C[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@]12C
• InChI: InChI=1S/C22H40O4Si/c1-11-25-18(24)17-15(23)14-21(7)16(26-27(9,10)19(2,3)4)12-13-20(5,6)22(17,21)8/h16-17H,11-14H2,1-10H3/t16-,17+,21+,22-/m1/s1
• InChIKey: URJIWIIIDBUBGZ-XKPGHWPRSA-N
• XLogP: 5.36
• 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	5.36
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?

The IUPAC name of ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate (CID 11463622) is ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate.

What is the SMILES notation for ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?

The canonical SMILES for ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@]12C.

What is the InChIKey of ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?

The InChIKey is URJIWIIIDBUBGZ-XKPGHWPRSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-11-25-18(24)17-15(23)14-21(7)16(26-27(9,10)19(2,3)4)12-13-20(5,6)22(17,21)8/h16-17H,11-14H2,1-10H3/t16-,17+,21+,22-/m1/s1.

What are the key properties of ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?

ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate has a molecular weight of 396.64 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate is sourced from PubChem (CID 11463622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).