methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate

C28H38O4SSi — CID 134901495

About methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate

methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate (PubChem CID 134901495) has the molecular formula C28H38O4SSi and a molecular weight of 498.76 g/mol. Its IUPAC name is methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate.

Molecular Properties

• Compound Name: methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate
• PubChem CID: 134901495
• Molecular Formula: C28H38O4SSi
• Molecular Weight: 498.76 g/mol
• Exact Mass: 498.23
• IUPAC Name: methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate
• SMILES: COC(=O)CCCC#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1
• InChI: InChI=1S/C28H38O4SSi/c1-27(2,3)34(6,7)32-28(4,25(21-23-29)33-24-18-14-13-15-19-24)22-17-12-10-8-9-11-16-20-26(30)31-5/h10,12-15,18-19,21,29H,11,16,20,23H2,1-7H3/b12-10-,25-21-/t28-/m1/s1
• InChIKey: JWZSBKXPZMORKI-MMYQOJSMSA-N
• XLogP: 6.34
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.76
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate?

The IUPAC name of methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate (CID 134901495) is methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate.

What is the SMILES notation for methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate?

The canonical SMILES for methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate is COC(=O)CCCC#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 (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate?

The InChIKey is JWZSBKXPZMORKI-MMYQOJSMSA-N. The full InChI is InChI=1S/C28H38O4SSi/c1-27(2,3)34(6,7)32-28(4,25(21-23-29)33-24-18-14-13-15-19-24)22-17-12-10-8-9-11-16-20-26(30)31-5/h10,12-15,18-19,21,29H,11,16,20,23H2,1-7H3/b12-10-,25-21-/t28-/m1/s1.

What are the key properties of methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate?

methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate has a molecular weight of 498.76 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate is sourced from PubChem (CID 134901495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).