2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate

C28H44O7Si — CID 58304633

About 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate

2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate (PubChem CID 58304633) has the molecular formula C28H44O7Si and a molecular weight of 520.74 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate
• PubChem CID: 58304633
• Molecular Formula: C28H44O7Si
• Molecular Weight: 520.74 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate
• SMILES: Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C(O)[C@@H]2OC(C)(C)O[C@@H]2COC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C28H44O7Si/c1-18-15-19(2)23(25(30)32-13-14-36(8,9)10)20(16-18)11-12-21(29)24-22(34-28(6,7)35-24)17-33-26(31)27(3,4)5/h11-12,15-16,21-22,24,29H,13-14,17H2,1-10H3/b12-11+/t21?,22-,24+/m1/s1
• InChIKey: DOUAPUZMBRZXFG-RUFNPULDSA-N
• XLogP: 5.28
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate (CID 58304633) is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate is Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C(O)[C@@H]2OC(C)(C)O[C@@H]2COC(=O)C(C)(C)C)c1.

What is the InChIKey of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate?

The InChIKey is DOUAPUZMBRZXFG-RUFNPULDSA-N. The full InChI is InChI=1S/C28H44O7Si/c1-18-15-19(2)23(25(30)32-13-14-36(8,9)10)20(16-18)11-12-21(29)24-22(34-28(6,7)35-24)17-33-26(31)27(3,4)5/h11-12,15-16,21-22,24,29H,13-14,17H2,1-10H3/b12-11+/t21?,22-,24+/m1/s1.

What are the key properties of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate?

2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate has a molecular weight of 520.74 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 58304633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).