2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate

C120H189F15O25 — CID 158528767

About 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate

2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate (PubChem CID 158528767) has the molecular formula C120H189F15O25 and a molecular weight of 2316.78 g/mol. Its IUPAC name is 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate
• PubChem CID: 158528767
• Molecular Formula: C120H189F15O25
• Molecular Weight: 2316.78 g/mol
• Exact Mass: 2315.33
• IUPAC Name: 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate
• SMILES: CC(C)C(=O)OC1CC2CC(C1)C(CC(C)(O)C(F)(F)F)C2.CC(CC(C)(O)C(F)(F)F)OC(=O)C(CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C[C@H]1C(C)C2CC1C(C(C)(C)O)C2.CC1C2CC(C(C(C)(C)OCC(=O)O)C2)[C@H]1C.CC1C2CC(CC2C(C)(C)O)C1[C@H]1C(C)C2CC(C(=O)OCCCC(C)(O)C(F)(F)F)C1C2.CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC(C)(C)O
• InChI: InChI=1S/C35H55F3O7.C29H44F6O8.C26H41F3O4.C16H25F3O3.C14H24O3/c1-19(29(39)45-34-16-22-9-23(17-34)15-33(43,14-22)18-34)7-8-24(30(40)44-20(2)13-32(6,42)35(36,37)38)10-26-21(3)25-11-27(26)28(12-25)31(4,5)41;1-8-25(6,21(38)42-15-24(4,5)40)14-26(7,13-23(2,3)20(36)37)22(39)43-19-11-16-9-17(19)10-18(16)12-27(41,28(30,31)32)29(33,34)35;1-13-15-9-18(19(10-15)23(30)33-8-6-7-25(5,32)26(27,28)29)22(13)21-14(2)17-11-16(21)12-20(17)24(3,4)31;1-9(2)14(20)22-13-6-10-4-11(7-13)12(5-10)8-15(3,21)16(17,18)19;1-8-9(2)11-5-10(8)6-12(11)14(3,4)17-7-13(15)16/h19-28,41-43H,7-18H2,1-6H3;16-19,40-41H,8-15H2,1-7H3,(H,36,37);13-22,31-32H,6-12H2,1-5H3;9-13,21H,4-8H2,1-3H3;8-12H,5-7H2,1-4H3,(H,15,16)/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?,32?,33?,34?;;13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,25?;;8?,9-,10?,11?,12?/m0.0.0/s1
• InChIKey: HNCLMSUIPKSACS-FWCMEXMASA-N
• XLogP: 23.87
• TPSA: 403.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2316.78
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate?

The IUPAC name of 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate (CID 158528767) is 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate.

What is the SMILES notation for 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate?

The canonical SMILES for 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate is CC(C)C(=O)OC1CC2CC(C1)C(CC(C)(O)C(F)(F)F)C2.CC(CC(C)(O)C(F)(F)F)OC(=O)C(CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C[C@H]1C(C)C2CC1C(C(C)(C)O)C2.CC1C2CC(C(C(C)(C)OCC(=O)O)C2)[C@H]1C.CC1C2CC(CC2C(C)(C)O)C1[C@H]1C(C)C2CC(C(=O)OCCCC(C)(O)C(F)(F)F)C1C2.CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC(C)(C)O.

What is the InChIKey of 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate?

The InChIKey is HNCLMSUIPKSACS-FWCMEXMASA-N. The full InChI is InChI=1S/C35H55F3O7.C29H44F6O8.C26H41F3O4.C16H25F3O3.C14H24O3/c1-19(29(39)45-34-16-22-9-23(17-34)15-33(43,14-22)18-34)7-8-24(30(40)44-20(2)13-32(6,42)35(36,37)38)10-26-21(3)25-11-27(26)28(12-25)31(4,5)41;1-8-25(6,21(38)42-15-24(4,5)40)14-26(7,13-23(2,3)20(36)37)22(39)43-19-11-16-9-17(19)10-18(16)12-27(41,28(30,31)32)29(33,34)35;1-13-15-9-18(19(10-15)23(30)33-8-6-7-25(5,32)26(27,28)29)22(13)21-14(2)17-11-16(21)12-20(17)24(3,4)31;1-9(2)14(20)22-13-6-10-4-11(7-13)12(5-10)8-15(3,21)16(17,18)19;1-8-9(2)11-5-10(8)6-12(11)14(3,4)17-7-13(15)16/h19-28,41-43H,7-18H2,1-6H3;16-19,40-41H,8-15H2,1-7H3,(H,36,37);13-22,31-32H,6-12H2,1-5H3;9-13,21H,4-8H2,1-3H3;8-12H,5-7H2,1-4H3,(H,15,16)/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?,32?,33?,34?;;13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,25?;;8?,9-,10?,11?,12?/m0.0.0/s1.

What are the key properties of 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate?

2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate has a molecular weight of 2316.78 g/mol, XLogP of 23.87, 40 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid;1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate;6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate is sourced from PubChem (CID 158528767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).