[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate

C23H23F3O5 — CID 127049793

IUPAC[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C23H23F3O5/c1-12-5-4-10-22(3)19(31-22)18-16(13(2)20(27)30-18)11-17(12)29-21(28)14-6-8-15(9-7-14)23(24,25)26/h5-9,16-19H,2,4,10-11H2,1,3H3/b12-5+/t16-,17-,18-,19-,22+/m0/s1
InChIKeyWZBUAPITNNWISM-FWAPJQQZSA-N
MW436.43 g/mol
LogP4.62
Rot. Bonds2

About [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate

[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate (PubChem CID 127049793) has the molecular formula C23H23F3O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate
PubChem CID127049793
Molecular FormulaC23H23F3O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C23H23F3O5/c1-12-5-4-10-22(3)19(31-22)18-16(13(2)20(27)30-18)11-17(12)29-21(28)14-6-8-15(9-7-14)23(24,25)26/h5-9,16-19H,2,4,10-11H2,1,3H3/b12-5+/t16-,17-,18-,19-,22+/m0/s1
InChIKeyWZBUAPITNNWISM-FWAPJQQZSA-N
XLogP4.62
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate (CID 127049793) is [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate is C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is WZBUAPITNNWISM-FWAPJQQZSA-N. The full InChI is InChI=1S/C23H23F3O5/c1-12-5-4-10-22(3)19(31-22)18-16(13(2)20(27)30-18)11-17(12)29-21(28)14-6-8-15(9-7-14)23(24,25)26/h5-9,16-19H,2,4,10-11H2,1,3H3/b12-5+/t16-,17-,18-,19-,22+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate?
[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 436.43 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 127049793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).