ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C23H26F4O6S — CID 88583806

About ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 88583806) has the molecular formula C23H26F4O6S and a molecular weight of 506.51 g/mol. Its IUPAC name is ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 88583806
• Molecular Formula: C23H26F4O6S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.14
• IUPAC Name: ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: C=C(C)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(OS(=O)(=O)C(F)(F)F)c2cc1F
• InChI: InChI=1S/C23H26F4O6S/c1-8-31-21(28)20(32-22(5,6)7)18-13(4)9-14-10-15(12(2)3)17(24)11-16(14)19(18)33-34(29,30)23(25,26)27/h9-11,20H,2,8H2,1,3-7H3/t20-/m0/s1
• InChIKey: XZAQBVPAIZXXOY-FQEVSTJZSA-N
• XLogP: 5.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 88583806) is ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=C(C)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(OS(=O)(=O)C(F)(F)F)c2cc1F.

What is the InChIKey of ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is XZAQBVPAIZXXOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26F4O6S/c1-8-31-21(28)20(32-22(5,6)7)18-13(4)9-14-10-15(12(2)3)17(24)11-16(14)19(18)33-34(29,30)23(25,26)27/h9-11,20H,2,8H2,1,3-7H3/t20-/m0/s1.

What are the key properties of ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 506.51 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 88583806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).