[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C29H30F24O6 — CID 21053326

About [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21053326) has the molecular formula C29H30F24O6 and a molecular weight of 930.50 g/mol. Its IUPAC name is [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 21053326
• Molecular Formula: C29H30F24O6
• Molecular Weight: 930.50 g/mol
• Exact Mass: 930.17
• IUPAC Name: [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C(=O)OC(C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
• InChI: InChI=1S/C29H30F24O6/c1-9-10(2)14-3-11(9)4-15(14)17(54)59-16(12(5-18(55,22(30,31)32)23(33,34)35)6-19(56,24(36,37)38)25(39,40)41)13(7-20(57,26(42,43)44)27(45,46)47)8-21(58,28(48,49)50)29(51,52)53/h9-16,55-58H,3-8H2,1-2H3
• InChIKey: VBSCSTYQNQNBKL-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.50
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 21053326) is [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.

What is the InChIKey of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VBSCSTYQNQNBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F24O6/c1-9-10(2)14-3-11(9)4-15(14)17(54)59-16(12(5-18(55,22(30,31)32)23(33,34)35)6-19(56,24(36,37)38)25(39,40)41)13(7-20(57,26(42,43)44)27(45,46)47)8-21(58,28(48,49)50)29(51,52)53/h9-16,55-58H,3-8H2,1-2H3.

What are the key properties of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 930.50 g/mol, XLogP of 9.04, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21053326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).