[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate

C42H54O7Si — CID 67797043

About [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate

[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate (PubChem CID 67797043) has the molecular formula C42H54O7Si and a molecular weight of 698.97 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate.

Molecular Properties

• Compound Name: [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
• PubChem CID: 67797043
• Molecular Formula: C42H54O7Si
• Molecular Weight: 698.97 g/mol
• Exact Mass: 698.36
• IUPAC Name: [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
• SMILES: COC(=O)CCC/C=C\C[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC2CCCCO2)C[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C42H54O7Si/c1-42(2,3)50(33-22-12-8-13-23-33,34-24-14-9-15-25-34)47-31-36-35(26-16-5-6-17-27-39(43)45-4)37(49-41(44)32-20-10-7-11-21-32)30-38(36)48-40-28-18-19-29-46-40/h5,7-16,20-25,35-38,40H,6,17-19,26-31H2,1-4H3/b16-5-/t35-,36-,37+,38+,40?/m0/s1
• InChIKey: PEOLNXDXIAJPBZ-JDXPUEEESA-N
• XLogP: 7.63
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.97
LogP ≤ 5	7.63
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate?

The IUPAC name of [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate (CID 67797043) is [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate.

What is the SMILES notation for [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate?

The canonical SMILES for [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate is COC(=O)CCC/C=C\C[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC2CCCCO2)C[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate?

The InChIKey is PEOLNXDXIAJPBZ-JDXPUEEESA-N. The full InChI is InChI=1S/C42H54O7Si/c1-42(2,3)50(33-22-12-8-13-23-33,34-24-14-9-15-25-34)47-31-36-35(26-16-5-6-17-27-39(43)45-4)37(49-41(44)32-20-10-7-11-21-32)30-38(36)48-40-28-18-19-29-46-40/h5,7-16,20-25,35-38,40H,6,17-19,26-31H2,1-4H3/b16-5-/t35-,36-,37+,38+,40?/m0/s1.

What are the key properties of [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate?

[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate has a molecular weight of 698.97 g/mol, XLogP of 7.63, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate is sourced from PubChem (CID 67797043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).