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

C23H42O4Si — CID 11177356

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

ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate (PubChem CID 11177356) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate
• PubChem CID: 11177356
• Molecular Formula: C23H42O4Si
• Molecular Weight: 410.67 g/mol
• Exact Mass: 410.29
• IUPAC Name: ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1C2(CO2)C[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@]12C
• InChI: InChI=1S/C23H42O4Si/c1-11-25-18(24)17-22(8)20(5,6)13-12-16(27-28(9,10)19(2,3)4)21(22,7)14-23(17)15-26-23/h16-17H,11-15H2,1-10H3/t16-,17+,21+,22-,23?/m1/s1
• InChIKey: VXEILIYSDBXMFC-VGWHQLLNSA-N
• XLogP: 5.56
• TPSA: 48.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate?

The IUPAC name of ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate (CID 11177356) is ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate.

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

The canonical SMILES for ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate is CCOC(=O)[C@@H]1C2(CO2)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-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate?

The InChIKey is VXEILIYSDBXMFC-VGWHQLLNSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-11-25-18(24)17-22(8)20(5,6)13-12-16(27-28(9,10)19(2,3)4)21(22,7)14-23(17)15-26-23/h16-17H,11-15H2,1-10H3/t16-,17+,21+,22-,23?/m1/s1.

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

ethyl (1S,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7,7,7a-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate has a molecular weight of 410.67 g/mol, XLogP of 5.56, 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-tetramethylspiro[3,4,5,6-tetrahydro-1H-indene-2,2'-oxirane]-1-carboxylate is sourced from PubChem (CID 11177356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).