trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol

C21H32F6O3 — CID 173271316

About trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol (PubChem CID 173271316) has the molecular formula C21H32F6O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol
• PubChem CID: 173271316
• Molecular Formula: C21H32F6O3
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.23
• IUPAC Name: trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol
• SMILES: CC(C)(CCCC=CC=C1C[C@@H](O)C[C@H](O)C1)CCCC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H32F6O3/c1-18(2,10-7-11-19(30,20(22,23)24)21(25,26)27)9-6-4-3-5-8-15-12-16(28)14-17(29)13-15/h3,5,8,16-17,28-30H,4,6-7,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XTTAZBGJFAPIOL-IAGOWNOFSA-N
• XLogP: 5.60
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol (CID 173271316) is trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol is CC(C)(CCCC=CC=C1C[C@@H](O)C[C@H](O)C1)CCCC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol?

The InChIKey is XTTAZBGJFAPIOL-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H32F6O3/c1-18(2,10-7-11-19(30,20(22,23)24)21(25,26)27)9-6-4-3-5-8-15-12-16(28)14-17(29)13-15/h3,5,8,16-17,28-30H,4,6-7,9-14H2,1-2H3/t16-,17-/m1/s1.

What are the key properties of trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol?

trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol has a molecular weight of 446.47 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 173271316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).