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

C36H52F6O7 — CID 89167899

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

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89167899) has the molecular formula C36H52F6O7 and a molecular weight of 710.79 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-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-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 89167899
• Molecular Formula: C36H52F6O7
• Molecular Weight: 710.79 g/mol
• Exact Mass: 710.36
• IUPAC Name: [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(C)(C)O)C1C1C(C)C2CC(C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C1C2
• InChI: InChI=1S/C36H52F6O7/c1-16-18-10-22(24(11-18)32(45)48-8-5-6-34(47,35(37,38)39)36(40,41)42)28(16)29-20-14-25(26(15-20)33(3,4)46)30(29)27-17(2)21-12-19(27)13-23(21)31(44)49-9-7-43/h16-30,43,46-47H,5-15H2,1-4H3
• InChIKey: LNROKXXEVWIIIT-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.79
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-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-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 89167899) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-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-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-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-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(=O)OCCO)C1C1C2CC(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-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is LNROKXXEVWIIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52F6O7/c1-16-18-10-22(24(11-18)32(45)48-8-5-6-34(47,35(37,38)39)36(40,41)42)28(16)29-20-14-25(26(15-20)33(3,4)46)30(29)27-17(2)21-12-19(27)13-23(21)31(44)49-9-7-43/h16-30,43,46-47H,5-15H2,1-4H3.

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

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 710.79 g/mol, XLogP of 6.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 6-[(2R,3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89167899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).