1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate

C22H37F3O7S — CID 18721158

About 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 18721158) has the molecular formula C22H37F3O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
• PubChem CID: 18721158
• Molecular Formula: C22H37F3O7S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
• SMILES: CCC(C)(CC(C)(C)C(=O)OCC(O)COCSCC(C)C(C)=O)C(=O)OCCC(F)(F)F
• InChI: InChI=1S/C22H37F3O7S/c1-7-21(6,19(29)31-9-8-22(23,24)25)13-20(4,5)18(28)32-11-17(27)10-30-14-33-12-15(2)16(3)26/h15,17,27H,7-14H2,1-6H3
• InChIKey: NUJAKNZZMIUPSO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?

The IUPAC name of 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 18721158) is 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate.

What is the SMILES notation for 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?

The canonical SMILES for 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC(O)COCSCC(C)C(C)=O)C(=O)OCCC(F)(F)F.

What is the InChIKey of 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?

The InChIKey is NUJAKNZZMIUPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3O7S/c1-7-21(6,19(29)31-9-8-22(23,24)25)13-20(4,5)18(28)32-11-17(27)10-30-14-33-12-15(2)16(3)26/h15,17,27H,7-14H2,1-6H3.

What are the key properties of 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?

1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 502.59 g/mol, XLogP of 4.15, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 18721158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).