(2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C72H75F8NO17S2 — CID 159145958

About (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 159145958) has the molecular formula C72H75F8NO17S2 and a molecular weight of 1442.50 g/mol. Its IUPAC name is (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 159145958
• Molecular Formula: C72H75F8NO17S2
• Molecular Weight: 1442.50 g/mol
• Exact Mass: 1441.43
• IUPAC Name: (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: C=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(C=O)ccc2c1OS(=O)(=O)C(F)(F)F.Cc1cc2cc(C(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H27F2NO4.C22H25F3O6S.C21H23F3O7S/c1-15-13-18-14-17(27(30)31)5-6-19(18)24(22(15)26(28(33)34)36-29(2,3)4)20-7-8-21-23-16(10-12-35-21)9-11-32-25(20)23;1-7-14-9-10-16-15(12-14)11-13(3)17(18(16)31-32(27,28)22(23,24)25)19(20(26)29-8-2)30-21(4,5)6;1-6-29-19(26)18(30-20(3,4)5)16-12(2)9-14-10-13(11-25)7-8-15(14)17(16)31-32(27,28)21(22,23)24/h5-9,11,13-14,26-27H,10,12H2,1-4H3,(H,33,34);7,9-12,19H,1,8H2,2-6H3;7-11,18H,6H2,1-5H3/t26-;19-;18-/m000/s1
• InChIKey: KIRIBNQVQAYLIX-RWXSNJFXSA-N
• XLogP: 17.22
• TPSA: 243.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.50
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 159145958) is (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=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(C=O)ccc2c1OS(=O)(=O)C(F)(F)F.Cc1cc2cc(C(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is KIRIBNQVQAYLIX-RWXSNJFXSA-N. The full InChI is InChI=1S/C29H27F2NO4.C22H25F3O6S.C21H23F3O7S/c1-15-13-18-14-17(27(30)31)5-6-19(18)24(22(15)26(28(33)34)36-29(2,3)4)20-7-8-21-23-16(10-12-35-21)9-11-32-25(20)23;1-7-14-9-10-16-15(12-14)11-13(3)17(18(16)31-32(27,28)22(23,24)25)19(20(26)29-8-2)30-21(4,5)6;1-6-29-19(26)18(30-20(3,4)5)16-12(2)9-14-10-13(11-25)7-8-15(14)17(16)31-32(27,28)21(22,23)24/h5-9,11,13-14,26-27H,10,12H2,1-4H3,(H,33,34);7,9-12,19H,1,8H2,2-6H3;7-11,18H,6H2,1-5H3/t26-;19-;18-/m000/s1.

What are the key properties of (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

(2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1442.50 g/mol, XLogP of 17.22, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-(difluoromethyl)-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]acetic acid;ethyl (2S)-2-[6-ethenyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-formyl-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 159145958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).