methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate

C27H44O4SSi — CID 139802301

About methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate

methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate (PubChem CID 139802301) has the molecular formula C27H44O4SSi and a molecular weight of 492.80 g/mol. Its IUPAC name is methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate
• PubChem CID: 139802301
• Molecular Formula: C27H44O4SSi
• Molecular Weight: 492.80 g/mol
• Exact Mass: 492.27
• IUPAC Name: methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate
• SMILES: COC(=O)CCCC/C=C\C1CC(O[Si](C)(C)C(C)(C)C)C(C(OC)Sc2ccccc2)C1
• InChI: InChI=1S/C27H44O4SSi/c1-27(2,3)33(6,7)31-24-20-21(15-11-8-9-14-18-25(28)29-4)19-23(24)26(30-5)32-22-16-12-10-13-17-22/h10-13,15-17,21,23-24,26H,8-9,14,18-20H2,1-7H3/b15-11-
• InChIKey: FHOFSTFACWLEEF-PTNGSMBKSA-N
• XLogP: 7.46
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.80
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate?

The IUPAC name of methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate (CID 139802301) is methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate.

What is the SMILES notation for methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate?

The canonical SMILES for methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate is COC(=O)CCCC/C=C\C1CC(O[Si](C)(C)C(C)(C)C)C(C(OC)Sc2ccccc2)C1.

What is the InChIKey of methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate?

The InChIKey is FHOFSTFACWLEEF-PTNGSMBKSA-N. The full InChI is InChI=1S/C27H44O4SSi/c1-27(2,3)33(6,7)31-24-20-21(15-11-8-9-14-18-25(28)29-4)19-23(24)26(30-5)32-22-16-12-10-13-17-22/h10-13,15-17,21,23-24,26H,8-9,14,18-20H2,1-7H3/b15-11-.

What are the key properties of methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate?

methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate has a molecular weight of 492.80 g/mol, XLogP of 7.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate is sourced from PubChem (CID 139802301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).