1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate

C28H37F13O9S — CID 140957939

About 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate

1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 140957939) has the molecular formula C28H37F13O9S and a molecular weight of 796.64 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate
• PubChem CID: 140957939
• Molecular Formula: C28H37F13O9S
• Molecular Weight: 796.64 g/mol
• Exact Mass: 796.20
• IUPAC Name: 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate
• SMILES: CCC(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C28H37F13O9S/c1-7-15(10-21(2,3)20(46)50-12-16(42)11-49-17(43)13-51-14-22(4,5)19(45)47-6)18(44)48-9-8-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h15-16,42H,7-14H2,1-6H3
• InChIKey: WBKMMZJWWYRVNS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.64
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate?

The IUPAC name of 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate (CID 140957939) is 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate.

What is the SMILES notation for 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate?

The canonical SMILES for 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate?

The InChIKey is WBKMMZJWWYRVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F13O9S/c1-7-15(10-21(2,3)20(46)50-12-16(42)11-49-17(43)13-51-14-22(4,5)19(45)47-6)18(44)48-9-8-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h15-16,42H,7-14H2,1-6H3.

What are the key properties of 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate?

1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 796.64 g/mol, XLogP of 6.48, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 140957939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).