methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate

C22H42O6Si2 — CID 10434315

About methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate

methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate (PubChem CID 10434315) has the molecular formula C22H42O6Si2 and a molecular weight of 458.74 g/mol. Its IUPAC name is methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate
• PubChem CID: 10434315
• Molecular Formula: C22H42O6Si2
• Molecular Weight: 458.74 g/mol
• Exact Mass: 458.25
• IUPAC Name: methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate
• SMILES: COC(=O)C[C@H]1[C@](C)(CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@]21O[Si](C)(C)C
• InChI: InChI=1S/C22H42O6Si2/c1-20(2,3)30(9,10)27-17-14-18-22(15-26-18,28-29(6,7)8)16(13-19(24)25-5)21(17,4)11-12-23/h12,16-18H,11,13-15H2,1-10H3/t16-,17-,18+,21-,22+/m0/s1
• InChIKey: IZLBERJRFMEKRF-DLWHVABMSA-N
• XLogP: 4.54
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.74
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate?

The IUPAC name of methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate (CID 10434315) is methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate?

The canonical SMILES for methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate is COC(=O)C[C@H]1[C@](C)(CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@]21O[Si](C)(C)C.

What is the InChIKey of methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate?

The InChIKey is IZLBERJRFMEKRF-DLWHVABMSA-N. The full InChI is InChI=1S/C22H42O6Si2/c1-20(2,3)30(9,10)27-17-14-18-22(15-26-18,28-29(6,7)8)16(13-19(24)25-5)21(17,4)11-12-23/h12,16-18H,11,13-15H2,1-10H3/t16-,17-,18+,21-,22+/m0/s1.

What are the key properties of methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate?

methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate has a molecular weight of 458.74 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate is sourced from PubChem (CID 10434315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).