[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C27H25F3O7 — CID 22803349

IUPAC[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](/C=C/C3(COc4cccc(C(F)(F)F)c4)OCCO3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C27H25F3O7/c28-27(29,30)18-7-4-8-19(13-18)33-16-26(34-11-12-35-26)10-9-20-21-14-24(31)36-23(21)15-22(20)37-25(32)17-5-2-1-3-6-17/h1-10,13,20-23H,11-12,14-16H2/b10-9+/t20-,21-,22-,23+/m1/s1
InChIKeyCYRVQCXJLOLFBV-UWEHDAPCSA-N
MW518.48 g/mol
LogP4.56
Rot. Bonds7

About [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 22803349) has the molecular formula C27H25F3O7 and a molecular weight of 518.48 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID22803349
Molecular FormulaC27H25F3O7
Molecular Weight518.48 g/mol
Exact Mass518.16
IUPAC Name[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](/C=C/C3(COc4cccc(C(F)(F)F)c4)OCCO3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C27H25F3O7/c28-27(29,30)18-7-4-8-19(13-18)33-16-26(34-11-12-35-26)10-9-20-21-14-24(31)36-23(21)15-22(20)37-25(32)17-5-2-1-3-6-17/h1-10,13,20-23H,11-12,14-16H2/b10-9+/t20-,21-,22-,23+/m1/s1
InChIKeyCYRVQCXJLOLFBV-UWEHDAPCSA-N
XLogP4.56
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 22803349) is [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is O=C1C[C@@H]2[C@@H](/C=C/C3(COc4cccc(C(F)(F)F)c4)OCCO3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is CYRVQCXJLOLFBV-UWEHDAPCSA-N. The full InChI is InChI=1S/C27H25F3O7/c28-27(29,30)18-7-4-8-19(13-18)33-16-26(34-11-12-35-26)10-9-20-21-14-24(31)36-23(21)15-22(20)37-25(32)17-5-2-1-3-6-17/h1-10,13,20-23H,11-12,14-16H2/b10-9+/t20-,21-,22-,23+/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 518.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 22803349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).