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

C120H124BBrClF6N3O23S2 — CID 161054654

About ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]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-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (PubChem CID 161054654) has the molecular formula C120H124BBrClF6N3O23S2 and a molecular weight of 2280.60 g/mol. Its IUPAC name is ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]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-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• PubChem CID: 161054654
• Molecular Formula: C120H124BBrClF6N3O23S2
• Molecular Weight: 2280.60 g/mol
• Exact Mass: 2277.69
• IUPAC Name: ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• SMILES: CC#Cc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)cc2c1.CC#Cc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)cc2c1.CC#Cc1ccc2c(OS(=O)(=O)C(F)(F)F)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)cc2c1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-]
• InChI: InChI=1S/2C33H33NO4.C23H25F3O6S.C20H22BrF3O6S.C11H10BNO3.ClH/c2*1-7-9-21-10-11-24-23(19-21)18-20(3)27(31(32(35)36-8-2)38-33(4,5)6)29(24)25-12-13-26-28-22(15-17-37-26)14-16-34-30(25)28;1-7-9-15-10-11-17-16(13-15)12-14(3)18(19(17)32-33(28,29)23(24,25)26)20(21(27)30-8-2)31-22(4,5)6;1-6-28-18(25)17(29-19(3,4)5)15-11(2)9-12-10-13(21)7-8-14(12)16(15)30-31(26,27)20(22,23)24;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h2*10-14,16,18-19,31H,8,15,17H2,1-6H3;10-13,20H,8H2,1-6H3;7-10,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t2*31-;20-;17-;;/m0000../s1
• InChIKey: HPZYQAUYJNGZLL-JZRMUONBSA-N
• XLogP: 21.18
• TPSA: 336.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.60
LogP ≤ 5	21.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]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-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (CID 161054654) is ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]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-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]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-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is CC#Cc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)cc2c1.CC#Cc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)cc2c1.CC#Cc1ccc2c(OS(=O)(=O)C(F)(F)F)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)cc2c1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-].

What is the InChIKey of ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]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 HPZYQAUYJNGZLL-JZRMUONBSA-N. The full InChI is InChI=1S/2C33H33NO4.C23H25F3O6S.C20H22BrF3O6S.C11H10BNO3.ClH/c2*1-7-9-21-10-11-24-23(19-21)18-20(3)27(31(32(35)36-8-2)38-33(4,5)6)29(24)25-12-13-26-28-22(15-17-37-26)14-16-34-30(25)28;1-7-9-15-10-11-17-16(13-15)12-14(3)18(19(17)32-33(28,29)23(24,25)26)20(21(27)30-8-2)31-22(4,5)6;1-6-28-18(25)17(29-19(3,4)5)15-11(2)9-12-10-13(21)7-8-14(12)16(15)30-31(26,27)20(22,23)24;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h2*10-14,16,18-19,31H,8,15,17H2,1-6H3;10-13,20H,8H2,1-6H3;7-10,17H,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-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]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-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]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 2280.60 g/mol, XLogP of 21.18, 23 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-prop-1-ynylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-6-prop-1-ynyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]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 161054654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).