1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate

C25H44O7Si2 — CID 20754310

About 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate

1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate (PubChem CID 20754310) has the molecular formula C25H44O7Si2 and a molecular weight of 512.79 g/mol. Its IUPAC name is 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
• PubChem CID: 20754310
• Molecular Formula: C25H44O7Si2
• Molecular Weight: 512.79 g/mol
• Exact Mass: 512.26
• IUPAC Name: 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
• SMILES: CC1CCC(=O)OC1(C)C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC(C[Si](C)(C)C)C[Si](C)(C)C
• InChI: InChI=1S/C25H44O7Si2/c1-16-11-12-19(26)32-25(16,4)20-18(21(27)31-22(20)28)13-24(2,3)23(29)30-17(14-33(5,6)7)15-34(8,9)10/h16-18,20H,11-15H2,1-10H3
• InChIKey: AHCMGQMXUDIVJW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.79
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?

The IUPAC name of 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate (CID 20754310) is 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?

The canonical SMILES for 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate is CC1CCC(=O)OC1(C)C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC(C[Si](C)(C)C)C[Si](C)(C)C.

What is the InChIKey of 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?

The InChIKey is AHCMGQMXUDIVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O7Si2/c1-16-11-12-19(26)32-25(16,4)20-18(21(27)31-22(20)28)13-24(2,3)23(29)30-17(14-33(5,6)7)15-34(8,9)10/h16-18,20H,11-15H2,1-10H3.

What are the key properties of 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?

1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate has a molecular weight of 512.79 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 20754310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).