[(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate

C25H21F3O6 — CID 90997074

IUPAC[(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate
SMILESO=C(C=C[C@H]1CC[C@@]2(OC(=O)c3ccccc3)OC(=O)C[C@H]12)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3O6/c26-25(27,28)18-7-4-8-20(13-18)32-15-19(29)10-9-16-11-12-24(21(16)14-22(30)33-24)34-23(31)17-5-2-1-3-6-17/h1-10,13,16,21H,11-12,14-15H2/t16-,21+,24-/m0/s1
InChIKeyCANSGIFMWIGWGE-FBOFTVOISA-N
MW474.43 g/mol
LogP4.74
Rot. Bonds7

About [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate

[(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate (PubChem CID 90997074) has the molecular formula C25H21F3O6 and a molecular weight of 474.43 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate
PubChem CID90997074
Molecular FormulaC25H21F3O6
Molecular Weight474.43 g/mol
Exact Mass474.13
IUPAC Name[(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate
SMILESO=C(C=C[C@H]1CC[C@@]2(OC(=O)c3ccccc3)OC(=O)C[C@H]12)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3O6/c26-25(27,28)18-7-4-8-20(13-18)32-15-19(29)10-9-16-11-12-24(21(16)14-22(30)33-24)34-23(31)17-5-2-1-3-6-17/h1-10,13,16,21H,11-12,14-15H2/t16-,21+,24-/m0/s1
InChIKeyCANSGIFMWIGWGE-FBOFTVOISA-N
XLogP4.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate?
The IUPAC name of [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate (CID 90997074) is [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate.
What is the SMILES notation for [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate?
The canonical SMILES for [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate is O=C(C=C[C@H]1CC[C@@]2(OC(=O)c3ccccc3)OC(=O)C[C@H]12)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate?
The InChIKey is CANSGIFMWIGWGE-FBOFTVOISA-N. The full InChI is InChI=1S/C25H21F3O6/c26-25(27,28)18-7-4-8-20(13-18)32-15-19(29)10-9-16-11-12-24(21(16)14-22(30)33-24)34-23(31)17-5-2-1-3-6-17/h1-10,13,16,21H,11-12,14-15H2/t16-,21+,24-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate?
[(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate has a molecular weight of 474.43 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate is sourced from PubChem (CID 90997074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).