methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate

C21H42O3SSi — CID 10525186

About methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate

methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate (PubChem CID 10525186) has the molecular formula C21H42O3SSi and a molecular weight of 402.72 g/mol. Its IUPAC name is methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate.

Molecular Properties

• Compound Name: methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate
• PubChem CID: 10525186
• Molecular Formula: C21H42O3SSi
• Molecular Weight: 402.72 g/mol
• Exact Mass: 402.26
• IUPAC Name: methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate
• SMILES: COC(=O)[C@H](C)[C@H](SC(C)(C)C)/C(C)=C/[C@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H42O3SSi/c1-15(14-24-26(11,12)21(7,8)9)13-16(2)18(25-20(4,5)6)17(3)19(22)23-10/h13,15,17-18H,14H2,1-12H3/b16-13+/t15-,17+,18+/m0/s1
• InChIKey: VYKKLZXLYFIWNO-ABCPAJAMSA-N
• XLogP: 6.30
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.72
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate?

The IUPAC name of methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate (CID 10525186) is methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate.

What is the SMILES notation for methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate?

The canonical SMILES for methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate is COC(=O)[C@H](C)[C@H](SC(C)(C)C)/C(C)=C/[C@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate?

The InChIKey is VYKKLZXLYFIWNO-ABCPAJAMSA-N. The full InChI is InChI=1S/C21H42O3SSi/c1-15(14-24-26(11,12)21(7,8)9)13-16(2)18(25-20(4,5)6)17(3)19(22)23-10/h13,15,17-18H,14H2,1-12H3/b16-13+/t15-,17+,18+/m0/s1.

What are the key properties of methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate?

methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate has a molecular weight of 402.72 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2S,3S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-2,4,6-trimethylhept-4-enoate is sourced from PubChem (CID 10525186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).