methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate

C30H50O5SSi2 — CID 11093062

About methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 11093062) has the molecular formula C30H50O5SSi2 and a molecular weight of 578.96 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 11093062
• Molecular Formula: C30H50O5SSi2
• Molecular Weight: 578.96 g/mol
• Exact Mass: 578.29
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(OC)(Sc1ccccc1)[Si](C)(C)C
• InChI: InChI=1S/C30H50O5SSi2/c1-29(2,3)38(9,10)35-26-22-25(31)24(20-16-11-12-17-21-27(32)33-4)28(26)30(34-5,37(6,7)8)36-23-18-14-13-15-19-23/h11,13-16,18-19,24,26,28H,12,17,20-22H2,1-10H3/b16-11-/t24-,26+,28+,30?/m0/s1
• InChIKey: FFXLLRIVGJGSOC-KUHAOEARSA-N
• XLogP: 7.88
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.96
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate (CID 11093062) is methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(OC)(Sc1ccccc1)[Si](C)(C)C.

What is the InChIKey of methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate?

The InChIKey is FFXLLRIVGJGSOC-KUHAOEARSA-N. The full InChI is InChI=1S/C30H50O5SSi2/c1-29(2,3)38(9,10)35-26-22-25(31)24(20-16-11-12-17-21-27(32)33-4)28(26)30(34-5,37(6,7)8)36-23-18-14-13-15-19-23/h11,13-16,18-19,24,26,28H,12,17,20-22H2,1-10H3/b16-11-/t24-,26+,28+,30?/m0/s1.

What are the key properties of methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 578.96 g/mol, XLogP of 7.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 11093062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).