methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate

C21H34O5Si — CID 11090524

About methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate

methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate (PubChem CID 11090524) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate
• PubChem CID: 11090524
• Molecular Formula: C21H34O5Si
• Molecular Weight: 394.58 g/mol
• Exact Mass: 394.22
• IUPAC Name: methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate
• SMILES: COC(=O)[C@@]12C(=O)C[C@@H](C)C(C)(C)[C@@H]1C(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H34O5Si/c1-13-12-15(23)21(18(24)25-7)16(26-27(8,9)19(2,3)4)11-10-14(22)17(21)20(13,5)6/h10-11,13,16-17H,12H2,1-9H3/t13-,16-,17+,21-/m1/s1
• InChIKey: AAHJCYCXVFEONK-DBDYQOSUSA-N
• XLogP: 3.93
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate?

The IUPAC name of methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate (CID 11090524) is methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate.

What is the SMILES notation for methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate?

The canonical SMILES for methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate is COC(=O)[C@@]12C(=O)C[C@@H](C)C(C)(C)[C@@H]1C(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate?

The InChIKey is AAHJCYCXVFEONK-DBDYQOSUSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-13-12-15(23)21(18(24)25-7)16(26-27(8,9)19(2,3)4)11-10-14(22)17(21)20(13,5)6/h10-11,13,16-17H,12H2,1-9H3/t13-,16-,17+,21-/m1/s1.

What are the key properties of methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate?

methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate has a molecular weight of 394.58 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 11090524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).