trans-(1R,3S,5Z)-4-methylidene-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol

C22H30F6O3 — CID 86756377

IUPACtrans-(1R,3S,5Z)-4-methylidene-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\CCCC(C)(C)C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C22H30F6O3/c1-15-16(13-17(29)14-18(15)30)9-6-4-5-7-10-19(2,3)11-8-12-20(31,21(23,24)25)22(26,27)28/h4,6,8-9,12,17-18,29-31H,1,5,7,10-11,13-14H2,2-3H3/b6-4+,12-8+,16-9-/t17-,18+/m1/s1
InChIKeyXCKDKBYJISIVLS-UJDIOAMCSA-N
MW456.47 g/mol
LogP5.54
Rot. Bonds8

About trans-(1R,3S,5Z)-4-methylidene-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol

trans-(1R,3S,5Z)-4-methylidene-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol (PubChem CID 86756377) has the molecular formula C22H30F6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-4-methylidene-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 Nametrans-(1R,3S,5Z)-4-methylidene-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol
PubChem CID86756377
Molecular FormulaC22H30F6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Nametrans-(1R,3S,5Z)-4-methylidene-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\CCCC(C)(C)C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C22H30F6O3/c1-15-16(13-17(29)14-18(15)30)9-6-4-5-7-10-19(2,3)11-8-12-20(31,21(23,24)25)22(26,27)28/h4,6,8-9,12,17-18,29-31H,1,5,7,10-11,13-14H2,2-3H3/b6-4+,12-8+,16-9-/t17-,18+/m1/s1
InChIKeyXCKDKBYJISIVLS-UJDIOAMCSA-N
XLogP5.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.54
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'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-4-methylidene-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,3S,5Z)-4-methylidene-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol (CID 86756377) is trans-(1R,3S,5Z)-4-methylidene-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,3S,5Z)-4-methylidene-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,3S,5Z)-4-methylidene-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol is C=C1/C(=C\C=C\CCCC(C)(C)C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-4-methylidene-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 XCKDKBYJISIVLS-UJDIOAMCSA-N. The full InChI is InChI=1S/C22H30F6O3/c1-15-16(13-17(29)14-18(15)30)9-6-4-5-7-10-19(2,3)11-8-12-20(31,21(23,24)25)22(26,27)28/h4,6,8-9,12,17-18,29-31H,1,5,7,10-11,13-14H2,2-3H3/b6-4+,12-8+,16-9-/t17-,18+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-4-methylidene-5-[(2E,9E)-12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexane-1,3-diol?
trans-(1R,3S,5Z)-4-methylidene-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 456.47 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-4-methylidene-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 86756377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).