[13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium

C50H68O5P+ — CID 123480923

About [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium

[13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium (PubChem CID 123480923) has the molecular formula C50H68O5P+ and a molecular weight of 780.06 g/mol. Its IUPAC name is [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium
• PubChem CID: 123480923
• Molecular Formula: C50H68O5P+
• Molecular Weight: 780.06 g/mol
• Exact Mass: 779.48
• IUPAC Name: [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium
• SMILES: CC(=O)OOCCOc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2
• InChI: InChI=1S/C50H68O5P/c1-37(23-19-25-39(3)56(44-26-12-9-13-27-44,45-28-14-10-15-29-45)46-30-16-11-17-31-46)21-18-22-38(2)24-20-33-50(8)34-32-47-42(6)48(40(4)41(5)49(47)54-50)52-35-36-53-55-43(7)51/h9-17,26-31,37-39H,18-25,32-36H2,1-8H3/q+1
• InChIKey: SNBUZXVFSYGEID-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.06
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium?

The IUPAC name of [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium (CID 123480923) is [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium.

What is the SMILES notation for [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium?

The canonical SMILES for [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium is CC(=O)OOCCOc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2.

What is the InChIKey of [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium?

The InChIKey is SNBUZXVFSYGEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68O5P/c1-37(23-19-25-39(3)56(44-26-12-9-13-27-44,45-28-14-10-15-29-45)46-30-16-11-17-31-46)21-18-22-38(2)24-20-33-50(8)34-32-47-42(6)48(40(4)41(5)49(47)54-50)52-35-36-53-55-43(7)51/h9-17,26-31,37-39H,18-25,32-36H2,1-8H3/q+1.

What are the key properties of [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium?

[13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium has a molecular weight of 780.06 g/mol, XLogP of 11.73, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [13-[6-(2-acetylperoxyethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-6,10-dimethyltridecan-2-yl]-triphenylphosphanium is sourced from PubChem (CID 123480923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).