ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C113H132F9NO24S2 — CID 160532138

About ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 160532138) has the molecular formula C113H132F9NO24S2 and a molecular weight of 2123.40 g/mol. Its IUPAC name is ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 160532138
• Molecular Formula: C113H132F9NO24S2
• Molecular Weight: 2123.40 g/mol
• Exact Mass: 2121.84
• IUPAC Name: ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2cc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2cc(C)ccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2cc(C)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C)ccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C)ccc2c1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C31H32FNO4.C21H24F4O6S.C21H25F3O6S.C20H25FO4.C20H26O4/c1-7-35-30(34)29(37-31(4,5)6)24-18(3)27(32)22-16-17(2)8-9-20(22)26(24)21-10-11-23-25-19(13-15-36-23)12-14-33-28(21)25;1-7-29-19(26)18(30-20(4,5)6)15-12(3)16(22)14-10-11(2)8-9-13(14)17(15)31-32(27,28)21(23,24)25;1-7-28-19(25)18(29-20(4,5)6)16-13(3)11-14-10-12(2)8-9-15(14)17(16)30-31(26,27)21(22,23)24;1-7-24-19(23)18(25-20(4,5)6)15-12(3)16(21)14-10-11(2)8-9-13(14)17(15)22;1-7-23-19(22)18(24-20(4,5)6)16-13(3)11-14-10-12(2)8-9-15(14)17(16)21/h8-12,14,16,29H,7,13,15H2,1-6H3;8-10,18H,7H2,1-6H3;8-11,18H,7H2,1-6H3;8-10,18,22H,7H2,1-6H3;8-11,18,21H,7H2,1-6H3/t29-;4*18-/m00000/s1
• InChIKey: QVRMBKUGHRERBH-OKINOEHRSA-N
• XLogP: 26.82
• TPSA: 326.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2123.40
LogP ≤ 5	26.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 160532138) is ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2cc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2cc(C)ccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2cc(C)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C)ccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C)ccc2c1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is QVRMBKUGHRERBH-OKINOEHRSA-N. The full InChI is InChI=1S/C31H32FNO4.C21H24F4O6S.C21H25F3O6S.C20H25FO4.C20H26O4/c1-7-35-30(34)29(37-31(4,5)6)24-18(3)27(32)22-16-17(2)8-9-20(22)26(24)21-10-11-23-25-19(13-15-36-23)12-14-33-28(21)25;1-7-29-19(26)18(30-20(4,5)6)15-12(3)16(22)14-10-11(2)8-9-13(14)17(15)31-32(27,28)21(23,24)25;1-7-28-19(25)18(29-20(4,5)6)16-13(3)11-14-10-12(2)8-9-15(14)17(16)30-31(26,27)21(22,23)24;1-7-24-19(23)18(25-20(4,5)6)15-12(3)16(21)14-10-11(2)8-9-13(14)17(15)22;1-7-23-19(22)18(24-20(4,5)6)16-13(3)11-14-10-12(2)8-9-15(14)17(16)21/h8-12,14,16,29H,7,13,15H2,1-6H3;8-10,18H,7H2,1-6H3;8-11,18H,7H2,1-6H3;8-10,18,22H,7H2,1-6H3;8-11,18,21H,7H2,1-6H3/t29-;4*18-/m00000/s1.

What are the key properties of ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2123.40 g/mol, XLogP of 26.82, 25 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[4-fluoro-3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(4-fluoro-1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,6-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 160532138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).