methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C39H46O7SSi — CID 11136198

About methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 11136198) has the molecular formula C39H46O7SSi and a molecular weight of 686.94 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
• PubChem CID: 11136198
• Molecular Formula: C39H46O7SSi
• Molecular Weight: 686.94 g/mol
• Exact Mass: 686.27
• IUPAC Name: methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
• SMILES: COC(=O)CC(C[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C39H46O7SSi/c1-38(2,3)48(32-23-15-9-16-24-32,33-25-17-10-18-26-33)46-36(29-19-11-7-12-20-29)37-34(44-39(4,5)45-37)27-31(28-35(40)43-6)47(41,42)30-21-13-8-14-22-30/h7-26,31,34,36-37H,27-28H2,1-6H3/t31?,34-,36+,37+/m1/s1
• InChIKey: OEIGQNIYZVSMKJ-LGHZHWOHSA-N
• XLogP: 6.62
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.94
LogP ≤ 5	6.62
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 methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?

The IUPAC name of methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 11136198) is methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

What is the SMILES notation for methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?

The canonical SMILES for methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is COC(=O)CC(C[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?

The InChIKey is OEIGQNIYZVSMKJ-LGHZHWOHSA-N. The full InChI is InChI=1S/C39H46O7SSi/c1-38(2,3)48(32-23-15-9-16-24-32,33-25-17-10-18-26-33)46-36(29-19-11-7-12-20-29)37-34(44-39(4,5)45-37)27-31(28-35(40)43-6)47(41,42)30-21-13-8-14-22-30/h7-26,31,34,36-37H,27-28H2,1-6H3/t31?,34-,36+,37+/m1/s1.

What are the key properties of methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?

methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 686.94 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 11136198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).