(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C22H23F3O4 — CID 118714044

IUPAC(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4cccc(C(F)(F)F)c4)C(=O)O[C@@H]3[C@@H]1O2
InChIInChI=1S/C22H23F3O4/c1-21-9-3-5-13(12-26)7-8-16-17(20(27)28-18(16)19(21)29-21)11-14-4-2-6-15(10-14)22(23,24)25/h2,4-6,10-11,16,18-19,26H,3,7-9,12H2,1H3/b13-5+,17-11+/t16-,18+,19+,21-/m1/s1
InChIKeyIQXBMVSQHHJAPE-QDLADFFFSA-N
MW408.42 g/mol
LogP4.28
Rot. Bonds2

About (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 118714044) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID118714044
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4cccc(C(F)(F)F)c4)C(=O)O[C@@H]3[C@@H]1O2
InChIInChI=1S/C22H23F3O4/c1-21-9-3-5-13(12-26)7-8-16-17(20(27)28-18(16)19(21)29-21)11-14-4-2-6-15(10-14)22(23,24)25/h2,4-6,10-11,16,18-19,26H,3,7-9,12H2,1H3/b13-5+,17-11+/t16-,18+,19+,21-/m1/s1
InChIKeyIQXBMVSQHHJAPE-QDLADFFFSA-N
XLogP4.28
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate
CID 10048207
(Z)-[2-(hydroxymethyl)-4-octylidene-5-oxo-2,3-dihydrofur-2-yl]methyl 3-phenylpropanoate
CID 11516608
(E)-[2-(hydroxymethyl)-4-octylidene-5-oxo-2,3-dihydrofur-2-yl]methyl 3-phenylpropanoate
CID 11531194
(E)-[4-heptylidene-2-(hydroxymethyl)-5-oxo-2,3-dihydrofur-2-yl]methyl 4-phenylbutanoate
CID 11639658
(Z)-[4-heptylidene-2-(hydroxymethyl)-5-oxo-2,3-dihydrofur-2-yl]methyl 4-phenylbutanoate
CID 11646765
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561619
[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561620
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
CID 44561762
[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
CID 44561763
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,3-dimethylbutanoate
CID 44561813
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-propylpentanoate
CID 44561842
[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
CID 44561843

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 118714044) is (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C[C@@]12CC/C=C(/CO)CC[C@@H]3/C(=C\c4cccc(C(F)(F)F)c4)C(=O)O[C@@H]3[C@@H]1O2.
What is the InChIKey of (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is IQXBMVSQHHJAPE-QDLADFFFSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-21-9-3-5-13(12-26)7-8-16-17(20(27)28-18(16)19(21)29-21)11-14-4-2-6-15(10-14)22(23,24)25/h2,4-6,10-11,16,18-19,26H,3,7-9,12H2,1H3/b13-5+,17-11+/t16-,18+,19+,21-/m1/s1.
What are the key properties of (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 408.42 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,11R,12E)-8-(hydroxymethyl)-4-methyl-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 118714044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).