[(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane

C26H43NO4S2Si — CID 11060439

About [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane

[(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11060439) has the molecular formula C26H43NO4S2Si and a molecular weight of 525.85 g/mol. Its IUPAC name is [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 11060439
• Molecular Formula: C26H43NO4S2Si
• Molecular Weight: 525.85 g/mol
• Exact Mass: 525.24
• IUPAC Name: [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CO[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)C[C@@H](C)CS(=O)(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C26H43NO4S2Si/c1-18(16-20(3)24(30-8)21(4)31-34(9,10)26(5,6)7)15-19(2)17-33(28,29)25-27-22-13-11-12-14-23(22)32-25/h11-14,16,19-21,24H,15,17H2,1-10H3/b18-16+/t19-,20+,21+,24+/m1/s1
• InChIKey: KJWAUKJZAYDFPM-QKRNOXSHSA-N
• XLogP: 7.10
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.85
LogP ≤ 5	7.10
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 [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 11060439) is [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane is CO[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)C[C@@H](C)CS(=O)(=O)c1nc2ccccc2s1.

What is the InChIKey of [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is KJWAUKJZAYDFPM-QKRNOXSHSA-N. The full InChI is InChI=1S/C26H43NO4S2Si/c1-18(16-20(3)24(30-8)21(4)31-34(9,10)26(5,6)7)15-19(2)17-33(28,29)25-27-22-13-11-12-14-23(22)32-25/h11-14,16,19-21,24H,15,17H2,1-10H3/b18-16+/t19-,20+,21+,24+/m1/s1.

What are the key properties of [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane?

[(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 525.85 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11060439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).