[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate

C125H186F24O25 — CID 161367648

About [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate

[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 161367648) has the molecular formula C125H186F24O25 and a molecular weight of 2544.79 g/mol. Its IUPAC name is [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate
• PubChem CID: 161367648
• Molecular Formula: C125H186F24O25
• Molecular Weight: 2544.79 g/mol
• Exact Mass: 2543.29
• IUPAC Name: [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC12CC3CC(C4(OC(C)C(C)(C)O)CCCC4)(C1)CC(C1(OC(C)C(C)(O)C(F)(F)F)CCCC1)(C3)C2.C=C(C)C(=O)OC1CC(C2(OC(C)C(C)(O)C(F)(F)F)CCCC2)CC(C2(OC(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC2)C1.C=C(C)C(=O)OC1CC2CC1C(C1(OC(C)C(C)(O)C(F)(F)F)CCCC1)C2C1(OC(C)C(C)(O)C(F)(F)F)CCCC1.C=C(C)C(=O)OC1CC2OC1C(C1(OC(C)C(C)(O)C(F)(F)F)CCCC1)C2C1(OC(C)C(C)(O)C(F)(F)F)CCCC1
• InChI: InChI=1S/C34H53F3O6.C31H46F6O6.C30H43F9O6.C30H44F6O7/c1-22(2)26(38)43-31-18-25-16-29(20-31,32(12-8-9-13-32)41-23(3)27(5,6)39)19-30(17-25,21-31)33(14-10-11-15-33)42-24(4)28(7,40)34(35,36)37;1-17(2)25(38)41-22-16-20-15-21(22)24(29(13-9-10-14-29)43-19(4)27(6,40)31(35,36)37)23(20)28(11-7-8-12-28)42-18(3)26(5,39)30(32,33)34;1-17(2)23(40)43-22-15-20(25(10-6-7-11-25)44-18(3)24(5,41)28(31,32)33)14-21(16-22)26(12-8-9-13-26)45-19(4)27(42,29(34,35)36)30(37,38)39;1-16(2)24(37)41-20-15-19-21(27(11-7-8-12-27)42-17(3)25(5,38)29(31,32)33)22(23(20)40-19)28(13-9-10-14-28)43-18(4)26(6,39)30(34,35)36/h23-25,39-40H,1,8-21H2,2-7H3;18-24,39-40H,1,7-16H2,2-6H3;18-22,41-42H,1,6-16H2,2-5H3;17-23,38-39H,1,7-15H2,2-6H3
• InChIKey: VQAJMVSMTXCZTI-UHFFFAOYSA-N
• XLogP: 27.58
• TPSA: 350.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2544.79
LogP ≤ 5	27.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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 [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate?

The IUPAC name of [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate (CID 161367648) is [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate.

What is the SMILES notation for [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate?

The canonical SMILES for [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C4(OC(C)C(C)(C)O)CCCC4)(C1)CC(C1(OC(C)C(C)(O)C(F)(F)F)CCCC1)(C3)C2.C=C(C)C(=O)OC1CC(C2(OC(C)C(C)(O)C(F)(F)F)CCCC2)CC(C2(OC(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC2)C1.C=C(C)C(=O)OC1CC2CC1C(C1(OC(C)C(C)(O)C(F)(F)F)CCCC1)C2C1(OC(C)C(C)(O)C(F)(F)F)CCCC1.C=C(C)C(=O)OC1CC2OC1C(C1(OC(C)C(C)(O)C(F)(F)F)CCCC1)C2C1(OC(C)C(C)(O)C(F)(F)F)CCCC1.

What is the InChIKey of [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate?

The InChIKey is VQAJMVSMTXCZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53F3O6.C31H46F6O6.C30H43F9O6.C30H44F6O7/c1-22(2)26(38)43-31-18-25-16-29(20-31,32(12-8-9-13-32)41-23(3)27(5,6)39)19-30(17-25,21-31)33(14-10-11-15-33)42-24(4)28(7,40)34(35,36)37;1-17(2)25(38)41-22-16-20-15-21(22)24(29(13-9-10-14-29)43-19(4)27(6,40)31(35,36)37)23(20)28(11-7-8-12-28)42-18(3)26(5,39)30(32,33)34;1-17(2)23(40)43-22-15-20(25(10-6-7-11-25)44-18(3)24(5,41)28(31,32)33)14-21(16-22)26(12-8-9-13-26)45-19(4)27(42,29(34,35)36)30(37,38)39;1-16(2)24(37)41-20-15-19-21(27(11-7-8-12-27)42-17(3)25(5,38)29(31,32)33)22(23(20)40-19)28(13-9-10-14-28)43-18(4)26(6,39)30(34,35)36/h23-25,39-40H,1,8-21H2,2-7H3;18-24,39-40H,1,7-16H2,2-6H3;18-22,41-42H,1,6-16H2,2-5H3;17-23,38-39H,1,7-15H2,2-6H3.

What are the key properties of [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate?

[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 2544.79 g/mol, XLogP of 27.58, 40 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[5,6-bis[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylprop-2-enoate;[3-[1-(3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-1-adamantyl] 2-methylprop-2-enoate;[3-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]-5-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 161367648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).