ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate

C22H38O5Si — CID 10501742

About ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate

ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate (PubChem CID 10501742) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate
• PubChem CID: 10501742
• Molecular Formula: C22H38O5Si
• Molecular Weight: 410.63 g/mol
• Exact Mass: 410.25
• IUPAC Name: ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate
• SMILES: CCOC(=O)[C@@]12C(=O)CC(C)(C)O[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C
• InChI: InChI=1S/C22H38O5Si/c1-11-25-18(24)22-16(23)14-21(7,8)26-17(22)12-15(13-20(22,5)6)27-28(9,10)19(2,3)4/h13,17H,11-12,14H2,1-10H3/t17-,22-/m1/s1
• InChIKey: YXUSWIDSPRUBKQ-VGOFRKELSA-N
• XLogP: 5.01
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.63
LogP ≤ 5	5.01
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 ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate?

The IUPAC name of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate (CID 10501742) is ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate.

What is the SMILES notation for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate?

The canonical SMILES for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate is CCOC(=O)[C@@]12C(=O)CC(C)(C)O[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C.

What is the InChIKey of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate?

The InChIKey is YXUSWIDSPRUBKQ-VGOFRKELSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-11-25-18(24)22-16(23)14-21(7,8)26-17(22)12-15(13-20(22,5)6)27-28(9,10)19(2,3)4/h13,17H,11-12,14H2,1-10H3/t17-,22-/m1/s1.

What are the key properties of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate?

ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate has a molecular weight of 410.63 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate is sourced from PubChem (CID 10501742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).