3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione

C33H51NO4SSi — CID 154073949

About 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione

3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 154073949) has the molecular formula C33H51NO4SSi and a molecular weight of 585.93 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 154073949
• Molecular Formula: C33H51NO4SSi
• Molecular Weight: 585.93 g/mol
• Exact Mass: 585.33
• IUPAC Name: 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: CC1=CCC(c2ccc3sc(C)nc3c2)OC(=O)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C(=O)CCC(C)CCC1
• InChI: InChI=1S/C33H51NO4SSi/c1-22-12-11-13-23(2)15-19-30(35)33(7,8)21-28(38-40(9,10)32(4,5)6)31(36)37-27(17-14-22)25-16-18-29-26(20-25)34-24(3)39-29/h14,16,18,20,23,27-28H,11-13,15,17,19,21H2,1-10H3
• InChIKey: RESPRBKJRUTPCD-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.93
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 154073949) is 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione is CC1=CCC(c2ccc3sc(C)nc3c2)OC(=O)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C(=O)CCC(C)CCC1.

What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is RESPRBKJRUTPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO4SSi/c1-22-12-11-13-23(2)15-19-30(35)33(7,8)21-28(38-40(9,10)32(4,5)6)31(36)37-27(17-14-22)25-16-18-29-26(20-25)34-24(3)39-29/h14,16,18,20,23,27-28H,11-13,15,17,19,21H2,1-10H3.

What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 585.93 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 154073949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).