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

C87H92BCl2F9N2O19S2 — CID 158905551

IUPACethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;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-prop-1-en-2-ylnaphthalen-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;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
SMILESC=C(C)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c3ccc4c5c(ccnc35)CCO4)c2cc1F.C=C(C)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(OS(=O)(=O)C(F)(F)F)c2cc1F.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-]
InChIInChI=1S/C33H34FNO4.C23H26F4O6S.C20H21ClF4O6S.C11H10BNO3.ClH/c1-8-37-32(36)31(39-33(5,6)7)27-19(4)15-21-16-23(18(2)3)25(34)17-24(21)29(27)22-9-10-26-28-20(12-14-38-26)11-13-35-30(22)28;1-8-31-21(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;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;/h9-11,13,15-17,31H,2,8,12,14H2,1,3-7H3;9-11,20H,2,8H2,1,3-7H3;7-9,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t31-;20-;17-;;/m000../s1
InChIKeyRGGXHVHEPGRWDQ-OKPYTEKPSA-N
MW1786.52 g/mol
LogP15.72
Rot. Bonds20

About ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;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-prop-1-en-2-ylnaphthalen-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;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;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-prop-1-en-2-ylnaphthalen-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;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (PubChem CID 158905551) has the molecular formula C87H92BCl2F9N2O19S2 and a molecular weight of 1786.52 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;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-prop-1-en-2-ylnaphthalen-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;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

Molecular Properties

Compound Nameethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;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-prop-1-en-2-ylnaphthalen-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;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
PubChem CID158905551
Molecular FormulaC87H92BCl2F9N2O19S2
Molecular Weight1786.52 g/mol
Exact Mass1784.51
IUPAC Nameethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;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-prop-1-en-2-ylnaphthalen-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;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
SMILESC=C(C)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c3ccc4c5c(ccnc35)CCO4)c2cc1F.C=C(C)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(OS(=O)(=O)C(F)(F)F)c2cc1F.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-]
InChIInChI=1S/C33H34FNO4.C23H26F4O6S.C20H21ClF4O6S.C11H10BNO3.ClH/c1-8-37-32(36)31(39-33(5,6)7)27-19(4)15-21-16-23(18(2)3)25(34)17-24(21)29(27)22-9-10-26-28-20(12-14-38-26)11-13-35-30(22)28;1-8-31-21(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;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;/h9-11,13,15-17,31H,2,8,12,14H2,1,3-7H3;9-11,20H,2,8H2,1,3-7H3;7-9,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t31-;20-;17-;;/m000../s1
InChIKeyRGGXHVHEPGRWDQ-OKPYTEKPSA-N
XLogP15.72
TPSA279.28 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001786.52
LogP ≤ 515.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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'}

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

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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;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-prop-1-en-2-ylnaphthalen-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;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;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-prop-1-en-2-ylnaphthalen-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;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (CID 158905551) is ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;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-prop-1-en-2-ylnaphthalen-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;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;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-prop-1-en-2-ylnaphthalen-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;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;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-prop-1-en-2-ylnaphthalen-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;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is C=C(C)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c3ccc4c5c(ccnc35)CCO4)c2cc1F.C=C(C)c1cc2cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(OS(=O)(=O)C(F)(F)F)c2cc1F.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;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-prop-1-en-2-ylnaphthalen-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;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?
The InChIKey is RGGXHVHEPGRWDQ-OKPYTEKPSA-N. The full InChI is InChI=1S/C33H34FNO4.C23H26F4O6S.C20H21ClF4O6S.C11H10BNO3.ClH/c1-8-37-32(36)31(39-33(5,6)7)27-19(4)15-21-16-23(18(2)3)25(34)17-24(21)29(27)22-9-10-26-28-20(12-14-38-26)11-13-35-30(22)28;1-8-31-21(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;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;/h9-11,13,15-17,31H,2,8,12,14H2,1,3-7H3;9-11,20H,2,8H2,1,3-7H3;7-9,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t31-;20-;17-;;/m000../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;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-prop-1-en-2-ylnaphthalen-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;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;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-prop-1-en-2-ylnaphthalen-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;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 1786.52 g/mol, XLogP of 15.72, 20 rotatable bonds, 2 hydrogen bond donors, and 20 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;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-prop-1-en-2-ylnaphthalen-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;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 158905551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).