methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate

C27H36O4SSi — CID 134901496

About methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate

methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate (PubChem CID 134901496) has the molecular formula C27H36O4SSi and a molecular weight of 484.73 g/mol. Its IUPAC name is methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate.

Molecular Properties

• Compound Name: methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate
• PubChem CID: 134901496
• Molecular Formula: C27H36O4SSi
• Molecular Weight: 484.73 g/mol
• Exact Mass: 484.21
• IUPAC Name: methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate
• SMILES: COC(=O)CCC#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1
• InChI: InChI=1S/C27H36O4SSi/c1-26(2,3)33(6,7)31-27(4,21-16-11-9-8-10-15-19-25(29)30-5)24(20-22-28)32-23-17-13-12-14-18-23/h9,11-14,17-18,20,28H,15,19,22H2,1-7H3/b11-9-,24-20-/t27-/m1/s1
• InChIKey: LALIRNGMVSURTD-DZSYMJGHSA-N
• XLogP: 5.95
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate?

The IUPAC name of methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate (CID 134901496) is methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate.

What is the SMILES notation for methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate?

The canonical SMILES for methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate is COC(=O)CCC#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1.

What is the InChIKey of methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate?

The InChIKey is LALIRNGMVSURTD-DZSYMJGHSA-N. The full InChI is InChI=1S/C27H36O4SSi/c1-26(2,3)33(6,7)31-27(4,21-16-11-9-8-10-15-19-25(29)30-5)24(20-22-28)32-23-17-13-12-14-18-23/h9,11-14,17-18,20,28H,15,19,22H2,1-7H3/b11-9-,24-20-/t27-/m1/s1.

What are the key properties of methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate?

methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate has a molecular weight of 484.73 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate is sourced from PubChem (CID 134901496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).