1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione

C67H112N2O7Si — CID 158574738

About 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione

1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione (PubChem CID 158574738) has the molecular formula C67H112N2O7Si and a molecular weight of 1085.73 g/mol. Its IUPAC name is 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione
• PubChem CID: 158574738
• Molecular Formula: C67H112N2O7Si
• Molecular Weight: 1085.73 g/mol
• Exact Mass: 1084.82
• IUPAC Name: 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(C(=O)n2c(=O)c(C)cn(C3CC(O[Si](c4ccccc4)(C(C)C)C(C)C)C(CC)O3)c2=O)cc(C)c1OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H112N2O7Si/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-48-73-62-51-58(50-56(8)64(62)74-49-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-2)66(71)69-65(70)57(9)53-68(67(69)72)63-52-61(60(12-3)75-63)76-77(54(4)5,55(6)7)59-46-42-41-43-47-59/h41-43,46-47,50-51,53-55,60-61,63H,10-40,44-45,48-49,52H2,1-9H3
• InChIKey: HSNDSXGWIBOQJF-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 97.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.73
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione (CID 158574738) is 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)n2c(=O)c(C)cn(C3CC(O[Si](c4ccccc4)(C(C)C)C(C)C)C(CC)O3)c2=O)cc(C)c1OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione?

The InChIKey is HSNDSXGWIBOQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H112N2O7Si/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-48-73-62-51-58(50-56(8)64(62)74-49-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-2)66(71)69-65(70)57(9)53-68(67(69)72)63-52-61(60(12-3)75-63)76-77(54(4)5,55(6)7)59-46-42-41-43-47-59/h41-43,46-47,50-51,53-55,60-61,63H,10-40,44-45,48-49,52H2,1-9H3.

What are the key properties of 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione?

1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione has a molecular weight of 1085.73 g/mol, XLogP of 18.35, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione is sourced from PubChem (CID 158574738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).