methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate

C23H42O5Si — CID 10993625

About methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate

methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate (PubChem CID 10993625) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate
• PubChem CID: 10993625
• Molecular Formula: C23H42O5Si
• Molecular Weight: 426.67 g/mol
• Exact Mass: 426.28
• IUPAC Name: methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate
• SMILES: COC(=O)CCC(O)[C@H]1C(=O)CC[C@@H]1/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C23H42O5Si/c1-16(2)29(17(3)4,18(5)6)28-15-9-8-10-19-11-12-20(24)23(19)21(25)13-14-22(26)27-7/h8,10,16-19,21,23,25H,9,11-15H2,1-7H3/b10-8+/t19-,21?,23+/m0/s1
• InChIKey: ZHHXMUCLMCBABL-GFSSYLLHSA-N
• XLogP: 5.03
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.67
LogP ≤ 5	5.03
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 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate?

The IUPAC name of methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate (CID 10993625) is methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate.

What is the SMILES notation for methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate?

The canonical SMILES for methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate is COC(=O)CCC(O)[C@H]1C(=O)CC[C@@H]1/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate?

The InChIKey is ZHHXMUCLMCBABL-GFSSYLLHSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-16(2)29(17(3)4,18(5)6)28-15-9-8-10-19-11-12-20(24)23(19)21(25)13-14-22(26)27-7/h8,10,16-19,21,23,25H,9,11-15H2,1-7H3/b10-8+/t19-,21?,23+/m0/s1.

What are the key properties of methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate?

methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate has a molecular weight of 426.67 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate is sourced from PubChem (CID 10993625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).