(3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C20H23F3O6 — CID 14633418

IUPAC(3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC1C[C@@H]2[C@@H](/C=C/C3(COc4cccc(C(F)(F)F)c4)OCCO3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C20H23F3O6/c21-20(22,23)12-2-1-3-13(8-12)26-11-19(27-6-7-28-19)5-4-14-15-9-18(25)29-17(15)10-16(14)24/h1-5,8,14-18,24-25H,6-7,9-11H2/b5-4+/t14-,15-,16-,17+,18?/m1/s1
InChIKeyGJOXRFGTAKLPIM-YSOSNXHLSA-N
MW416.39 g/mol
LogP2.49
Rot. Bonds5

About (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 14633418) has the molecular formula C20H23F3O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID14633418
Molecular FormulaC20H23F3O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC1C[C@@H]2[C@@H](/C=C/C3(COc4cccc(C(F)(F)F)c4)OCCO3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C20H23F3O6/c21-20(22,23)12-2-1-3-13(8-12)26-11-19(27-6-7-28-19)5-4-14-15-9-18(25)29-17(15)10-16(14)24/h1-5,8,14-18,24-25H,6-7,9-11H2/b5-4+/t14-,15-,16-,17+,18?/m1/s1
InChIKeyGJOXRFGTAKLPIM-YSOSNXHLSA-N
XLogP2.49
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 14633418) is (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is OC1C[C@@H]2[C@@H](/C=C/C3(COc4cccc(C(F)(F)F)c4)OCCO3)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is GJOXRFGTAKLPIM-YSOSNXHLSA-N. The full InChI is InChI=1S/C20H23F3O6/c21-20(22,23)12-2-1-3-13(8-12)26-11-19(27-6-7-28-19)5-4-14-15-9-18(25)29-17(15)10-16(14)24/h1-5,8,14-18,24-25H,6-7,9-11H2/b5-4+/t14-,15-,16-,17+,18?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 416.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 14633418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).