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

C24H29FO7 — CID 22803353

IUPAC(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc(F)cc4)OCCO3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C24H29FO7/c25-16-4-6-17(7-5-16)28-15-24(29-11-12-30-24)9-8-18-19-13-22(26)31-21(19)14-20(18)32-23-3-1-2-10-27-23/h4-9,18-21,23H,1-3,10-15H2/b9-8+/t18-,19-,20-,21+,23?/m1/s1
InChIKeyQZCKBYYIRAJIAW-XQIFHXNVSA-N
MW448.49 g/mol
LogP3.37
Rot. Bonds7

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

(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22803353) has the molecular formula C24H29FO7 and a molecular weight of 448.49 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22803353
Molecular FormulaC24H29FO7
Molecular Weight448.49 g/mol
Exact Mass448.19
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc(F)cc4)OCCO3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C24H29FO7/c25-16-4-6-17(7-5-16)28-15-24(29-11-12-30-24)9-8-18-19-13-22(26)31-21(19)14-20(18)32-23-3-1-2-10-27-23/h4-9,18-21,23H,1-3,10-15H2/b9-8+/t18-,19-,20-,21+,23?/m1/s1
InChIKeyQZCKBYYIRAJIAW-XQIFHXNVSA-N
XLogP3.37
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.37
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]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one 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]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22803353) is (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc(F)cc4)OCCO3)[C@H](OC3CCCCO3)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]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QZCKBYYIRAJIAW-XQIFHXNVSA-N. The full InChI is InChI=1S/C24H29FO7/c25-16-4-6-17(7-5-16)28-15-24(29-11-12-30-24)9-8-18-19-13-22(26)31-21(19)14-20(18)32-23-3-1-2-10-27-23/h4-9,18-21,23H,1-3,10-15H2/b9-8+/t18-,19-,20-,21+,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]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 448.49 g/mol, XLogP of 3.37, 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]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22803353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).