ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

C120H126BCl2F10N3O23S2 — CID 161080211

About ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (PubChem CID 161080211) has the molecular formula C120H126BCl2F10N3O23S2 and a molecular weight of 2314.16 g/mol. Its IUPAC name is ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

Molecular Properties

• Compound Name: ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• PubChem CID: 161080211
• Molecular Formula: C120H126BCl2F10N3O23S2
• Molecular Weight: 2314.16 g/mol
• Exact Mass: 2311.75
• IUPAC Name: ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C3CC3)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C3CC3)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C3CC3)c(F)cc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Cl)c(F)cc2c1OS(=O)(=O)C(F)(F)F.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-]
• InChI: InChI=1S/2C33H34FNO4.C23H26F4O6S.C20H21ClF4O6S.C11H10BNO3.ClH/c2*1-6-37-32(36)31(39-33(3,4)5)27-18(2)15-21-16-23(19-7-8-19)25(34)17-24(21)29(27)22-9-10-26-28-20(12-14-38-26)11-13-35-30(22)28;1-6-31-21(28)20(32-22(3,4)5)18-12(2)9-14-10-15(13-7-8-13)17(24)11-16(14)19(18)33-34(29,30)23(25,26)27;1-6-29-18(26)17(30-19(3,4)5)15-10(2)7-11-8-13(21)14(22)9-12(11)16(15)31-32(27,28)20(23,24)25;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h2*9-11,13,15-17,19,31H,6-8,12,14H2,1-5H3;9-11,13,20H,6-8H2,1-5H3;7-9,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t2*31-;20-;17-;;/m0000../s1
• InChIKey: MLSJRULHTPVLSC-JZRMUONBSA-N
• XLogP: 23.14
• TPSA: 336.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2314.16
LogP ≤ 5	23.14
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': 'heavy_metal', '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-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The IUPAC name of ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (CID 161080211) is ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

What is the SMILES notation for ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The canonical SMILES for ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C3CC3)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C3CC3)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C3CC3)c(F)cc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Cl)c(F)cc2c1OS(=O)(=O)C(F)(F)F.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-].

What is the InChIKey of ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The InChIKey is MLSJRULHTPVLSC-JZRMUONBSA-N. The full InChI is InChI=1S/2C33H34FNO4.C23H26F4O6S.C20H21ClF4O6S.C11H10BNO3.ClH/c2*1-6-37-32(36)31(39-33(3,4)5)27-18(2)15-21-16-23(19-7-8-19)25(34)17-24(21)29(27)22-9-10-26-28-20(12-14-38-26)11-13-35-30(22)28;1-6-31-21(28)20(32-22(3,4)5)18-12(2)9-14-10-15(13-7-8-13)17(24)11-16(14)19(18)33-34(29,30)23(25,26)27;1-6-29-18(26)17(30-19(3,4)5)15-10(2)7-11-8-13(21)14(22)9-12(11)16(15)31-32(27,28)20(23,24)25;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h2*9-11,13,15-17,19,31H,6-8,12,14H2,1-5H3;9-11,13,20H,6-8H2,1-5H3;7-9,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t2*31-;20-;17-;;/m0000../s1.

What are the key properties of ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride has a molecular weight of 2314.16 g/mol, XLogP of 23.14, 26 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyclopropyl-7-fluoro-3-methyl-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-[6-cyclopropyl-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is sourced from PubChem (CID 161080211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).