methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate

C28H50O5Si — CID 101061648

About methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate (PubChem CID 101061648) has the molecular formula C28H50O5Si and a molecular weight of 494.79 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate
• PubChem CID: 101061648
• Molecular Formula: C28H50O5Si
• Molecular Weight: 494.79 g/mol
• Exact Mass: 494.34
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate
• SMILES: CCCCCC(/C=C/[C@H]1[C@H](O)CCC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H50O5Si/c1-8-9-12-15-22(33-34(6,7)28(2,3)4)18-19-24-23(25(29)20-21-26(24)30)16-13-10-11-14-17-27(31)32-5/h10,13,18-19,22-24,26,30H,8-9,11-12,14-17,20-21H2,1-7H3/b13-10-,19-18+/t22?,23-,24-,26-/m1/s1
• InChIKey: BZZKNQFVGWBXAN-NULKDJAZSA-N
• XLogP: 6.76
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.79
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate (CID 101061648) is methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate is CCCCCC(/C=C/[C@H]1[C@H](O)CCC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate?

The InChIKey is BZZKNQFVGWBXAN-NULKDJAZSA-N. The full InChI is InChI=1S/C28H50O5Si/c1-8-9-12-15-22(33-34(6,7)28(2,3)4)18-19-24-23(25(29)20-21-26(24)30)16-13-10-11-14-17-27(31)32-5/h10,13,18-19,22-24,26,30H,8-9,11-12,14-17,20-21H2,1-7H3/b13-10-,19-18+/t22?,23-,24-,26-/m1/s1.

What are the key properties of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate?

methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate has a molecular weight of 494.79 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,3R)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-enoate is sourced from PubChem (CID 101061648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).