[(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate

C20H32O6Si — CID 102062234

About [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate

[(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 102062234) has the molecular formula C20H32O6Si and a molecular weight of 396.56 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
• PubChem CID: 102062234
• Molecular Formula: C20H32O6Si
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.20
• IUPAC Name: [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
• SMILES: COC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@]2(C)C=C[C@H]1O2
• InChI: InChI=1S/C20H32O6Si/c1-12-16(26-27(8,9)19(3,4)5)15(14-10-11-20(12,6)25-14)18(22)24-13(2)17(21)23-7/h10-14H,1-9H3/t12-,13-,14+,20+/m0/s1
• InChIKey: VKPJLNSBIQHLTJ-LKWXMQFFSA-N
• XLogP: 3.73
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?

The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 102062234) is [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?

The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is COC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@]2(C)C=C[C@H]1O2.

What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?

The InChIKey is VKPJLNSBIQHLTJ-LKWXMQFFSA-N. The full InChI is InChI=1S/C20H32O6Si/c1-12-16(26-27(8,9)19(3,4)5)15(14-10-11-20(12,6)25-14)18(22)24-13(2)17(21)23-7/h10-14H,1-9H3/t12-,13-,14+,20+/m0/s1.

What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?

[(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 396.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 102062234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).