ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C100H124Br3F3O26S3 — CID 162193613

IUPACethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Br)cccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Br)cccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Br)cccc2c1OS(C)(=O)=O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)cccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)cccc2c1OS(C)(=O)=O
InChIInChI=1S/C21H28O6S.C20H22BrF3O6S.C20H25BrO6S.C20H26O4.C19H23BrO4/c1-8-25-20(22)19(26-21(4,5)6)17-14(3)12-16-13(2)10-9-11-15(16)18(17)27-28(7,23)24;1-6-28-18(25)17(29-19(3,4)5)15-11(2)10-13-12(8-7-9-14(13)21)16(15)30-31(26,27)20(22,23)24;1-7-25-19(22)18(26-20(3,4)5)16-12(2)11-14-13(9-8-10-15(14)21)17(16)27-28(6,23)24;1-7-23-19(22)18(24-20(4,5)6)16-13(3)11-15-12(2)9-8-10-14(15)17(16)21;1-6-23-18(22)17(24-19(3,4)5)15-11(2)10-13-12(16(15)21)8-7-9-14(13)20/h9-12,19H,8H2,1-7H3;7-10,17H,6H2,1-5H3;8-11,18H,7H2,1-6H3;8-11,18,21H,7H2,1-6H3;7-10,17,21H,6H2,1-5H3/t19-;17-;2*18-;17-/m00000/s1
InChIKeyZQQMTPMAFBIBII-ZLXUOWGCSA-N
MW2134.97 g/mol
LogP24.06
Rot. Bonds26

About ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 162193613) has the molecular formula C100H124Br3F3O26S3 and a molecular weight of 2134.97 g/mol. Its IUPAC name is ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID162193613
Molecular FormulaC100H124Br3F3O26S3
Molecular Weight2134.97 g/mol
Exact Mass2130.50
IUPAC Nameethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Br)cccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Br)cccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Br)cccc2c1OS(C)(=O)=O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)cccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)cccc2c1OS(C)(=O)=O
InChIInChI=1S/C21H28O6S.C20H22BrF3O6S.C20H25BrO6S.C20H26O4.C19H23BrO4/c1-8-25-20(22)19(26-21(4,5)6)17-14(3)12-16-13(2)10-9-11-15(16)18(17)27-28(7,23)24;1-6-28-18(25)17(29-19(3,4)5)15-11(2)10-13-12(8-7-9-14(13)21)16(15)30-31(26,27)20(22,23)24;1-7-25-19(22)18(26-20(3,4)5)16-12(2)11-14-13(9-8-10-15(14)21)17(16)27-28(6,23)24;1-7-23-19(22)18(24-20(4,5)6)16-13(3)11-15-12(2)9-8-10-14(15)17(16)21;1-6-23-18(22)17(24-19(3,4)5)15-11(2)10-13-12(16(15)21)8-7-9-14(13)20/h9-12,19H,8H2,1-7H3;7-10,17H,6H2,1-5H3;8-11,18H,7H2,1-6H3;8-11,18,21H,7H2,1-6H3;7-10,17,21H,6H2,1-5H3/t19-;17-;2*18-;17-/m00000/s1
InChIKeyZQQMTPMAFBIBII-ZLXUOWGCSA-N
XLogP24.06
TPSA348.22 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002134.97
LogP ≤ 524.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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'}

Analyze ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 162193613) is ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Br)cccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Br)cccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Br)cccc2c1OS(C)(=O)=O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)cccc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)cccc2c1OS(C)(=O)=O.
What is the InChIKey of ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ZQQMTPMAFBIBII-ZLXUOWGCSA-N. The full InChI is InChI=1S/C21H28O6S.C20H22BrF3O6S.C20H25BrO6S.C20H26O4.C19H23BrO4/c1-8-25-20(22)19(26-21(4,5)6)17-14(3)12-16-13(2)10-9-11-15(16)18(17)27-28(7,23)24;1-6-28-18(25)17(29-19(3,4)5)15-11(2)10-13-12(8-7-9-14(13)21)16(15)30-31(26,27)20(22,23)24;1-7-25-19(22)18(26-20(3,4)5)16-12(2)11-14-13(9-8-10-15(14)21)17(16)27-28(6,23)24;1-7-23-19(22)18(24-20(4,5)6)16-13(3)11-15-12(2)9-8-10-14(15)17(16)21;1-6-23-18(22)17(24-19(3,4)5)15-11(2)10-13-12(16(15)21)8-7-9-14(13)20/h9-12,19H,8H2,1-7H3;7-10,17H,6H2,1-5H3;8-11,18H,7H2,1-6H3;8-11,18,21H,7H2,1-6H3;7-10,17,21H,6H2,1-5H3/t19-;17-;2*18-;17-/m00000/s1.
What are the key properties of ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2134.97 g/mol, XLogP of 24.06, 26 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(5-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(5-bromo-3-methyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(3,5-dimethyl-1-methylsulfonyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(1-hydroxy-3,5-dimethylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 162193613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).