[(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate

C32H48O7Si — CID 100966681

About [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate

[(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 100966681) has the molecular formula C32H48O7Si and a molecular weight of 572.82 g/mol. Its IUPAC name is [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 100966681
• Molecular Formula: C32H48O7Si
• Molecular Weight: 572.82 g/mol
• Exact Mass: 572.32
• IUPAC Name: [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1ccc([C@H]2OC[C@](COC(=O)C(C)(C)C)(OCc3ccccc3)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)cc1
• InChI: InChI=1S/C32H48O7Si/c1-30(2,3)29(33)36-23-32(37-21-24-13-11-10-12-14-24)22-35-28(25-15-17-26(34-7)18-16-25)39-27(32)19-20-38-40(8,9)31(4,5)6/h10-18,27-28H,19-23H2,1-9H3/t27-,28+,32-/m1/s1
• InChIKey: QOLRFDBJJKUUHE-BJUSWJRTSA-N
• XLogP: 7.07
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
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 [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate (CID 100966681) is [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate is COc1ccc([C@H]2OC[C@](COC(=O)C(C)(C)C)(OCc3ccccc3)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)cc1.

What is the InChIKey of [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is QOLRFDBJJKUUHE-BJUSWJRTSA-N. The full InChI is InChI=1S/C32H48O7Si/c1-30(2,3)29(33)36-23-32(37-21-24-13-11-10-12-14-24)22-35-28(25-15-17-26(34-7)18-16-25)39-27(32)19-20-38-40(8,9)31(4,5)6/h10-18,27-28H,19-23H2,1-9H3/t27-,28+,32-/m1/s1.

What are the key properties of [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate?

[(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 572.82 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 100966681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).