(1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

C24H25F3O3 — CID 130467336

IUPAC(1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESO=C1CCC/C=C\C[C@H]2C=CC(=O)/C2=C/C[C@H](CCc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C24H25F3O3/c25-24(26,27)19-8-5-6-17(16-19)10-12-20-13-14-21-18(11-15-22(21)28)7-3-1-2-4-9-23(29)30-20/h1,3,5-6,8,11,14-16,18,20H,2,4,7,9-10,12-13H2/b3-1-,21-14+/t18-,20-/m0/s1
InChIKeyZRZKJQNCBAKHNE-ZTWQSWPVSA-N
MW418.46 g/mol
LogP5.75
Rot. Bonds3

About (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

(1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (PubChem CID 130467336) has the molecular formula C24H25F3O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.

Molecular Properties

Compound Name(1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
PubChem CID130467336
Molecular FormulaC24H25F3O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESO=C1CCC/C=C\C[C@H]2C=CC(=O)/C2=C/C[C@H](CCc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C24H25F3O3/c25-24(26,27)19-8-5-6-17(16-19)10-12-20-13-14-21-18(11-15-22(21)28)7-3-1-2-4-9-23(29)30-20/h1,3,5-6,8,11,14-16,18,20H,2,4,7,9-10,12-13H2/b3-1-,21-14+/t18-,20-/m0/s1
InChIKeyZRZKJQNCBAKHNE-ZTWQSWPVSA-N
XLogP5.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The IUPAC name of (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (CID 130467336) is (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.
What is the SMILES notation for (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The canonical SMILES for (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is O=C1CCC/C=C\C[C@H]2C=CC(=O)/C2=C/C[C@H](CCc2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The InChIKey is ZRZKJQNCBAKHNE-ZTWQSWPVSA-N. The full InChI is InChI=1S/C24H25F3O3/c25-24(26,27)19-8-5-6-17(16-19)10-12-20-13-14-21-18(11-15-22(21)28)7-3-1-2-4-9-23(29)30-20/h1,3,5-6,8,11,14-16,18,20H,2,4,7,9-10,12-13H2/b3-1-,21-14+/t18-,20-/m0/s1.
What are the key properties of (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
(1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione has a molecular weight of 418.46 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,10Z,13S)-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is sourced from PubChem (CID 130467336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).