methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate

C28H46O6SSi — CID 85298163

About methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate

methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate (PubChem CID 85298163) has the molecular formula C28H46O6SSi and a molecular weight of 538.82 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate.

Molecular Properties

• Compound Name: methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate
• PubChem CID: 85298163
• Molecular Formula: C28H46O6SSi
• Molecular Weight: 538.82 g/mol
• Exact Mass: 538.28
• IUPAC Name: methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate
• SMILES: C=C(CO[Si](C)(C)C(C)(C)C)C1OC1CCCCCCCCC(C(=O)OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H46O6SSi/c1-22(21-33-36(6,7)28(2,3)4)26-24(34-26)19-15-10-8-9-11-16-20-25(27(29)32-5)35(30,31)23-17-13-12-14-18-23/h12-14,17-18,24-26H,1,8-11,15-16,19-21H2,2-7H3
• InChIKey: AKLRNJVNFVEITC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 82.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.82
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate?

The IUPAC name of methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate (CID 85298163) is methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate.

What is the SMILES notation for methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate?

The canonical SMILES for methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate is C=C(CO[Si](C)(C)C(C)(C)C)C1OC1CCCCCCCCC(C(=O)OC)S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate?

The InChIKey is AKLRNJVNFVEITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O6SSi/c1-22(21-33-36(6,7)28(2,3)4)26-24(34-26)19-15-10-8-9-11-16-20-25(27(29)32-5)35(30,31)23-17-13-12-14-18-23/h12-14,17-18,24-26H,1,8-11,15-16,19-21H2,2-7H3.

What are the key properties of methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate?

methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate has a molecular weight of 538.82 g/mol, XLogP of 6.47, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate is sourced from PubChem (CID 85298163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).