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

C29H46O6SSi — CID 11124494

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

methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate (PubChem CID 11124494) has the molecular formula C29H46O6SSi and a molecular weight of 550.83 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate
• PubChem CID: 11124494
• Molecular Formula: C29H46O6SSi
• Molecular Weight: 550.83 g/mol
• Exact Mass: 550.28
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@@H]1[C@@H](C(OC)Sc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H46O6SSi/c1-21(30)34-24-20-25(35-37(7,8)29(2,3)4)27(28(33-6)36-22-16-12-11-13-17-22)23(24)18-14-9-10-15-19-26(31)32-5/h9,11-14,16-17,23-25,27-28H,10,15,18-20H2,1-8H3/b14-9-/t23-,24-,25+,27+,28?/m0/s1
• InChIKey: HBURBTOXJIMLSP-PYRFSSHZSA-N
• XLogP: 7.00
• TPSA: 71.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.83
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate (CID 11124494) is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate.

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

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](C(OC)Sc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)=O.

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

The InChIKey is HBURBTOXJIMLSP-PYRFSSHZSA-N. The full InChI is InChI=1S/C29H46O6SSi/c1-21(30)34-24-20-25(35-37(7,8)29(2,3)4)27(28(33-6)36-22-16-12-11-13-17-22)23(24)18-14-9-10-15-19-26(31)32-5/h9,11-14,16-17,23-25,27-28H,10,15,18-20H2,1-8H3/b14-9-/t23-,24-,25+,27+,28?/m0/s1.

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

methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate has a molecular weight of 550.83 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 11124494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).