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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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

C120H126BCl2F10N3O26S2 — CID 157303244

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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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 157303244) has the molecular formula C120H126BCl2F10N3O26S2 and a molecular weight of 2362.15 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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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: 157303244
• Molecular Formula: C120H126BCl2F10N3O26S2
• Molecular Weight: 2362.15 g/mol
• Exact Mass: 2359.74
• 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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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(C(=O)CC)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(=O)CC)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(=O)CC)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/2C33H34FNO5.C23H26F4O7S.C20H21ClF4O6S.C11H10BNO3.ClH/c2*1-7-25(36)23-16-20-15-18(3)27(31(32(37)38-8-2)40-33(4,5)6)29(22(20)17-24(23)34)21-9-10-26-28-19(12-14-39-26)11-13-35-30(21)28;1-7-17(28)15-10-13-9-12(3)18(20(21(29)32-8-2)33-22(4,5)6)19(14(13)11-16(15)24)34-35(30,31)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*9-11,13,15-17,31H,7-8,12,14H2,1-6H3;9-11,20H,7-8H2,1-6H3;7-9,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t2*31-;20-;17-;;/m0000../s1
• InChIKey: HRNLUEDUDIJGLP-JZRMUONBSA-N
• XLogP: 22.29
• TPSA: 388.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2362.15
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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 157303244) 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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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(C(=O)CC)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(=O)CC)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C(=O)CC)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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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 HRNLUEDUDIJGLP-JZRMUONBSA-N. The full InChI is InChI=1S/2C33H34FNO5.C23H26F4O7S.C20H21ClF4O6S.C11H10BNO3.ClH/c2*1-7-25(36)23-16-20-15-18(3)27(31(32(37)38-8-2)40-33(4,5)6)29(22(20)17-24(23)34)21-9-10-26-28-19(12-14-39-26)11-13-35-30(21)28;1-7-17(28)15-10-13-9-12(3)18(20(21(29)32-8-2)33-22(4,5)6)19(14(13)11-16(15)24)34-35(30,31)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*9-11,13,15-17,31H,7-8,12,14H2,1-6H3;9-11,20H,7-8H2,1-6H3;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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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 2362.15 g/mol, XLogP of 22.29, 29 rotatable bonds, 2 hydrogen bond donors, and 28 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-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-propanoylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[7-fluoro-3-methyl-6-propanoyl-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 157303244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).