[2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

C100H157F15O27 — CID 159839447

About [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 159839447) has the molecular formula C100H157F15O27 and a molecular weight of 2076.30 g/mol. Its IUPAC name is [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
• PubChem CID: 159839447
• Molecular Formula: C100H157F15O27
• Molecular Weight: 2076.30 g/mol
• Exact Mass: 2075.07
• IUPAC Name: [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(=O)OC12CC3(C(C)(C)OC(C)C(C)(C)O)CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)(C1)CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)(C2)C3.C=C(C)C(=O)OCC(=O)OC12CC3CC(C(C)(C)OC(C)C(C)(C)O)(C1)CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)(C3)C2.C=C(C)C(=O)OCC(=O)OC1CC2OC1C(C(C)(C)OC(C)C(C)(O)C(F)(F)F)C2C(C)(C)OC(C)C(C)(O)C(F)(F)F
• InChI: InChI=1S/C40H64F6O10.C32H51F3O8.C28H42F6O9/c1-23(2)28(48)52-16-27(47)56-38-20-35(30(8,9)53-24(3)29(6,7)49)17-36(21-38,31(10,11)54-25(4)33(14,50)39(41,42)43)19-37(18-35,22-38)32(12,13)55-26(5)34(15,51)40(44,45)46;1-19(2)24(37)40-15-23(36)43-31-14-22-12-29(17-31,26(7,8)41-20(3)25(5,6)38)16-30(13-22,18-31)27(9,10)42-21(4)28(11,39)32(33,34)35;1-13(2)22(36)39-12-18(35)40-17-11-16-19(23(5,6)42-14(3)25(9,37)27(29,30)31)20(21(17)41-16)24(7,8)43-15(4)26(10,38)28(32,33)34/h24-26,49-51H,1,16-22H2,2-15H3;20-22,38-39H,1,12-18H2,2-11H3;14-17,19-21,37-38H,1,11-12H2,2-10H3
• InChIKey: NOMMQOTWDDGLNS-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 373.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.30
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 159839447) is [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC12CC3(C(C)(C)OC(C)C(C)(C)O)CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)(C1)CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)(C2)C3.C=C(C)C(=O)OCC(=O)OC12CC3CC(C(C)(C)OC(C)C(C)(C)O)(C1)CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)(C3)C2.C=C(C)C(=O)OCC(=O)OC1CC2OC1C(C(C)(C)OC(C)C(C)(O)C(F)(F)F)C2C(C)(C)OC(C)C(C)(O)C(F)(F)F.

What is the InChIKey of [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The InChIKey is NOMMQOTWDDGLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64F6O10.C32H51F3O8.C28H42F6O9/c1-23(2)28(48)52-16-27(47)56-38-20-35(30(8,9)53-24(3)29(6,7)49)17-36(21-38,31(10,11)54-25(4)33(14,50)39(41,42)43)19-37(18-35,22-38)32(12,13)55-26(5)34(15,51)40(44,45)46;1-19(2)24(37)40-15-23(36)43-31-14-22-12-29(17-31,26(7,8)41-20(3)25(5,6)38)16-30(13-22,18-31)27(9,10)42-21(4)28(11,39)32(33,34)35;1-13(2)22(36)39-12-18(35)40-17-11-16-19(23(5,6)42-14(3)25(9,37)27(29,30)31)20(21(17)41-16)24(7,8)43-15(4)26(10,38)28(32,33)34/h24-26,49-51H,1,16-22H2,2-15H3;20-22,38-39H,1,12-18H2,2-11H3;14-17,19-21,37-38H,1,11-12H2,2-10H3.

What are the key properties of [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?

[2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 2076.30 g/mol, XLogP of 17.90, 40 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159839447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).