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

C21H30F6O3 — CID 134970479

IUPAC(3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol
SMILESCC(C)(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)CCC/C=C/C=C1\CC(O)C[C@H](O)C1
InChIInChI=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-,15-8-/t16-,17?/m1/s1
InChIKeyPKGBMNJPRJDFJA-UURDQQHBSA-N
MW444.46 g/mol
LogP5.37
Rot. Bonds8

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

(3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol (PubChem CID 134970479) has the molecular formula C21H30F6O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is (3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Name(3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol
PubChem CID134970479
Molecular FormulaC21H30F6O3
Molecular Weight444.46 g/mol
Exact Mass444.21
IUPAC Name(3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol
SMILESCC(C)(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)CCC/C=C/C=C1\CC(O)C[C@H](O)C1
InChIInChI=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-,15-8-/t16-,17?/m1/s1
InChIKeyPKGBMNJPRJDFJA-UURDQQHBSA-N
XLogP5.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol?
The IUPAC name of (3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol (CID 134970479) is (3R)-5-[(2E,9Z)-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 (3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol?
The canonical SMILES for (3R)-5-[(2E,9Z)-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=C1\CC(O)C[C@H](O)C1.
What is the InChIKey of (3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol?
The InChIKey is PKGBMNJPRJDFJA-UURDQQHBSA-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-,15-8-/t16-,17?/m1/s1.
What are the key properties of (3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol?
(3R)-5-[(2E,9Z)-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 (3R)-5-[(2E,9Z)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 134970479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).