[(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate

C34H46O4Si — CID 10626409

About [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate

[(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate (PubChem CID 10626409) has the molecular formula C34H46O4Si and a molecular weight of 546.82 g/mol. Its IUPAC name is [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate.

Molecular Properties

• Compound Name: [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate
• PubChem CID: 10626409
• Molecular Formula: C34H46O4Si
• Molecular Weight: 546.82 g/mol
• Exact Mass: 546.32
• IUPAC Name: [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate
• SMILES: CCCCC/C=C/[C@@H](OC(C)=O)[C@H]1C(=O)C[C@@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]21
• InChI: InChI=1S/C34H46O4Si/c1-6-7-8-9-16-21-32(37-25(2)35)33-30-24-27(22-26(30)23-31(33)36)38-39(34(3,4)5,28-17-12-10-13-18-28)29-19-14-11-15-20-29/h10-21,26-27,30,32-33H,6-9,22-24H2,1-5H3/b21-16+/t26-,27-,30-,32+,33+/m0/s1
• InChIKey: OKKLIHONJCIWEX-SYHMCGOMSA-N
• XLogP: 6.61
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.82
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate?

The IUPAC name of [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate (CID 10626409) is [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate.

What is the SMILES notation for [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate?

The canonical SMILES for [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate is CCCCC/C=C/[C@@H](OC(C)=O)[C@H]1C(=O)C[C@@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]21.

What is the InChIKey of [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate?

The InChIKey is OKKLIHONJCIWEX-SYHMCGOMSA-N. The full InChI is InChI=1S/C34H46O4Si/c1-6-7-8-9-16-21-32(37-25(2)35)33-30-24-27(22-26(30)23-31(33)36)38-39(34(3,4)5,28-17-12-10-13-18-28)29-19-14-11-15-20-29/h10-21,26-27,30,32-33H,6-9,22-24H2,1-5H3/b21-16+/t26-,27-,30-,32+,33+/m0/s1.

What are the key properties of [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate?

[(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate has a molecular weight of 546.82 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-1-[(1S,3aS,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oct-2-enyl] acetate is sourced from PubChem (CID 10626409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).