[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C26H38F6O4 — CID 89167862

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89167862) has the molecular formula C26H38F6O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 89167862
• Molecular Formula: C26H38F6O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.27
• IUPAC Name: [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(CC2C(C)(C)O)C1C1C(C)C2CC(C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C1C2
• InChI: InChI=1S/C26H38F6O4/c1-12-14-8-17(21(12)20-13(2)16-10-15(20)11-19(16)23(3,4)34)18(9-14)22(33)36-7-5-6-24(35,25(27,28)29)26(30,31)32/h12-21,34-35H,5-11H2,1-4H3
• InChIKey: LNMQYZFYQFVWJT-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 89167862) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(C)(C)O)C1C1C(C)C2CC(C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C1C2.

What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is LNMQYZFYQFVWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F6O4/c1-12-14-8-17(21(12)20-13(2)16-10-15(20)11-19(16)23(3,4)34)18(9-14)22(33)36-7-5-6-24(35,25(27,28)29)26(30,31)32/h12-21,34-35H,5-11H2,1-4H3.

What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89167862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).