trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol

C21H30F6O3 — CID 86756379

About trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol (PubChem CID 86756379) has the molecular formula C21H30F6O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol
• PubChem CID: 86756379
• Molecular Formula: C21H30F6O3
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.21
• IUPAC Name: trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol
• SMILES: CC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CCC/C=C/C=C1C[C@@H](O)C[C@H](O)C1
• InChI: InChI=1S/C21H30F6O3/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/h3,5,7-8,11,16-17,28-30H,4,6,9-10,12-14H2,1-2H3/b5-3+,11-7+/t16-,17-/m1/s1
• InChIKey: PKGBMNJPRJDFJA-ILOVMYOISA-N
• XLogP: 5.37
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol (CID 86756379) is trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol is CC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CCC/C=C/C=C1C[C@@H](O)C[C@H](O)C1.

What is the InChIKey of trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol?

The InChIKey is PKGBMNJPRJDFJA-ILOVMYOISA-N. The full InChI is InChI=1S/C21H30F6O3/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/h3,5,7-8,11,16-17,28-30H,4,6,9-10,12-14H2,1-2H3/b5-3+,11-7+/t16-,17-/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol has a molecular weight of 444.46 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 86756379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).