1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

C24H44O9Si2 — CID 10626107

About 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (PubChem CID 10626107) has the molecular formula C24H44O9Si2 and a molecular weight of 532.78 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
• PubChem CID: 10626107
• Molecular Formula: C24H44O9Si2
• Molecular Weight: 532.78 g/mol
• Exact Mass: 532.25
• IUPAC Name: 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
• SMILES: CCOC(=O)[C@@]12O[C@@](C)(O[C@@H]1C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=O
• InChI: InChI=1S/C24H44O9Si2/c1-14-29-20(27)24-16(25)15(31-34(10,11)21(2,3)4)17(32-35(12,13)22(5,6)7)23(8,33-24)30-18(24)19(26)28-9/h15,17-18H,14H2,1-13H3/t15-,17+,18+,23+,24-/m0/s1
• InChIKey: WDOPZFRWNCFTOU-UYIXATTHSA-N
• XLogP: 3.96
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.78
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?

The IUPAC name of 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (CID 10626107) is 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.

What is the SMILES notation for 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?

The canonical SMILES for 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is CCOC(=O)[C@@]12O[C@@](C)(O[C@@H]1C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=O.

What is the InChIKey of 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?

The InChIKey is WDOPZFRWNCFTOU-UYIXATTHSA-N. The full InChI is InChI=1S/C24H44O9Si2/c1-14-29-20(27)24-16(25)15(31-34(10,11)21(2,3)4)17(32-35(12,13)22(5,6)7)23(8,33-24)30-18(24)19(26)28-9/h15,17-18H,14H2,1-13H3/t15-,17+,18+,23+,24-/m0/s1.

What are the key properties of 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?

1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate has a molecular weight of 532.78 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is sourced from PubChem (CID 10626107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).