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

C26H25FO7 — CID 22803355

IUPAC[(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc(F)cc4)OCCO3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C26H25FO7/c27-18-6-8-19(9-7-18)30-16-26(31-12-13-32-26)11-10-20-21-14-24(28)33-23(21)15-22(20)34-25(29)17-4-2-1-3-5-17/h1-11,20-23H,12-16H2/b11-10+/t20-,21-,22-,23+/m1/s1
InChIKeyQWUDLWSKCURLSY-QPWWTBIYSA-N
MW468.48 g/mol
LogP3.68
Rot. Bonds7

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

[(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 22803355) has the molecular formula C26H25FO7 and a molecular weight of 468.48 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID22803355
Molecular FormulaC26H25FO7
Molecular Weight468.48 g/mol
Exact Mass468.16
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc(F)cc4)OCCO3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C26H25FO7/c27-18-6-8-19(9-7-18)30-16-26(31-12-13-32-26)11-10-20-21-14-24(28)33-23(21)15-22(20)34-25(29)17-4-2-1-3-5-17/h1-11,20-23H,12-16H2/b11-10+/t20-,21-,22-,23+/m1/s1
InChIKeyQWUDLWSKCURLSY-QPWWTBIYSA-N
XLogP3.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.68
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)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-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)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 22803355) is [(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is O=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc(F)cc4)OCCO3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is QWUDLWSKCURLSY-QPWWTBIYSA-N. The full InChI is InChI=1S/C26H25FO7/c27-18-6-8-19(9-7-18)30-16-26(31-12-13-32-26)11-10-20-21-14-24(28)33-23(21)15-22(20)34-25(29)17-4-2-1-3-5-17/h1-11,20-23H,12-16H2/b11-10+/t20-,21-,22-,23+/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 468.48 g/mol, XLogP of 3.68, 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)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 22803355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).