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

C21H32O6Si — CID 15256101

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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 15256101) has the molecular formula C21H32O6Si and a molecular weight of 408.57 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
• PubChem CID: 15256101
• Molecular Formula: C21H32O6Si
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.20
• IUPAC Name: [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
• SMILES: CC1(C)COC(=O)[C@@H]1OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C=C[C@H]1O2
• InChI: InChI=1S/C21H32O6Si/c1-19(2,3)28(7,8)27-14-11-21(6)10-9-13(26-21)15(14)17(22)25-16-18(23)24-12-20(16,4)5/h9-10,13,16H,11-12H2,1-8H3/t13-,16+,21+/m1/s1
• InChIKey: LVMOEEHBXBENEG-QTPGKHNVSA-N
• XLogP: 3.87
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	3.87
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 [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?

The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 15256101) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

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

The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is CC1(C)COC(=O)[C@@H]1OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C=C[C@H]1O2.

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

The InChIKey is LVMOEEHBXBENEG-QTPGKHNVSA-N. The full InChI is InChI=1S/C21H32O6Si/c1-19(2,3)28(7,8)27-14-11-21(6)10-9-13(26-21)15(14)17(22)25-16-18(23)24-12-20(16,4)5/h9-10,13,16H,11-12H2,1-8H3/t13-,16+,21+/m1/s1.

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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 15256101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).