(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

C26H41F3O4 — CID 59000314

About (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

(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 (PubChem CID 59000314) has the molecular formula C26H41F3O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59000314
• Molecular Formula: C26H41F3O4
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.30
• IUPAC Name: (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
• SMILES: CC1C2CC(CC2C(C)(C)O)C1C1C(C)C2CC(C(=O)OCCCC(C)(O)C(F)(F)F)C1C2
• InChI: InChI=1S/C26H41F3O4/c1-13-15-9-18(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/h13-22,31-32H,6-12H2,1-5H3
• InChIKey: OSXLVWOENCCRGX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	5.21
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-methylpentyl) (6S)-6-[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-methylpentyl) (6S)-6-[5-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 59000314) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1C2CC(CC2C(C)(C)O)C1C1C(C)C2CC(C(=O)OCCCC(C)(O)C(F)(F)F)C1C2.

What is the InChIKey of (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?

The InChIKey is OSXLVWOENCCRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3O4/c1-13-15-9-18(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/h13-22,31-32H,6-12H2,1-5H3.

What are the key properties of (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?

(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 has a molecular weight of 474.60 g/mol, XLogP of 5.21, 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-methylpentyl) (6S)-6-[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 59000314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).