methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate

C26H50O5Si2 — CID 11145509

About methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate

methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate (PubChem CID 11145509) has the molecular formula C26H50O5Si2 and a molecular weight of 498.85 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
• PubChem CID: 11145509
• Molecular Formula: C26H50O5Si2
• Molecular Weight: 498.85 g/mol
• Exact Mass: 498.32
• IUPAC Name: methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@H]1[C@@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H50O5Si2/c1-25(2,3)32(8,9)30-22-18-23(31-33(10,11)26(4,5)6)21(19-27)20(22)16-14-12-13-15-17-24(28)29-7/h12,14,19-23H,13,15-18H2,1-11H3/b14-12-/t20-,21+,22-,23+/m0/s1
• InChIKey: NJWMMJMCTNGIHA-ZOTJEGHFSA-N
• XLogP: 6.89
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.85
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate (CID 11145509) is methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate.

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

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

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

The InChIKey is NJWMMJMCTNGIHA-ZOTJEGHFSA-N. The full InChI is InChI=1S/C26H50O5Si2/c1-25(2,3)32(8,9)30-22-18-23(31-33(10,11)26(4,5)6)21(19-27)20(22)16-14-12-13-15-17-24(28)29-7/h12,14,19-23H,13,15-18H2,1-11H3/b14-12-/t20-,21+,22-,23+/m0/s1.

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

methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate has a molecular weight of 498.85 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 11145509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).