4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol

C27H29F21O4 — CID 58743476

About 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol

4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol (PubChem CID 58743476) has the molecular formula C27H29F21O4 and a molecular weight of 816.48 g/mol. Its IUPAC name is 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol.

Molecular Properties

• Compound Name: 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol
• PubChem CID: 58743476
• Molecular Formula: C27H29F21O4
• Molecular Weight: 816.48 g/mol
• Exact Mass: 816.17
• IUPAC Name: 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol
• SMILES: CC(O)(CC(CCC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C27H29F21O4/c1-17(49,21(28,29)30)8-13(11-20(26(43,44)45,27(46,47)48)52-16-7-12-4-5-15(16)6-12)2-3-14(9-18(50,22(31,32)33)23(34,35)36)10-19(51,24(37,38)39)25(40,41)42/h4-5,12-16,49-51H,2-3,6-11H2,1H3
• InChIKey: NMWFTGHOFUAKTE-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.48
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol?

The IUPAC name of 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol (CID 58743476) is 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol.

What is the SMILES notation for 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol?

The canonical SMILES for 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol is CC(O)(CC(CCC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol?

The InChIKey is NMWFTGHOFUAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F21O4/c1-17(49,21(28,29)30)8-13(11-20(26(43,44)45,27(46,47)48)52-16-7-12-4-5-15(16)6-12)2-3-14(9-18(50,22(31,32)33)23(34,35)36)10-19(51,24(37,38)39)25(40,41)42/h4-5,12-16,49-51H,2-3,6-11H2,1H3.

What are the key properties of 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol?

4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol has a molecular weight of 816.48 g/mol, XLogP of 9.43, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol is sourced from PubChem (CID 58743476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).