(3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one

C20H14F2O4 — CID 132599082

IUPAC(3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one
SMILESO=C1C(c2ccc(F)cc2)=C2OC[C@@H](O)[C@H]2O/C1=C\c1ccc(F)cc1
InChIInChI=1S/C20H14F2O4/c21-13-5-1-11(2-6-13)9-16-18(24)17(12-3-7-14(22)8-4-12)20-19(26-16)15(23)10-25-20/h1-9,15,19,23H,10H2/b16-9-/t15-,19-/m1/s1
InChIKeyDYFYTNXJLSHQJB-WZNBBSIZSA-N
MW356.32 g/mol
LogP3.08
Rot. Bonds2

About (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one

(3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one (PubChem CID 132599082) has the molecular formula C20H14F2O4 and a molecular weight of 356.32 g/mol. Its IUPAC name is (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one.

Molecular Properties

Compound Name(3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one
PubChem CID132599082
Molecular FormulaC20H14F2O4
Molecular Weight356.32 g/mol
Exact Mass356.09
IUPAC Name(3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one
SMILESO=C1C(c2ccc(F)cc2)=C2OC[C@@H](O)[C@H]2O/C1=C\c1ccc(F)cc1
InChIInChI=1S/C20H14F2O4/c21-13-5-1-11(2-6-13)9-16-18(24)17(12-3-7-14(22)8-4-12)20-19(26-16)15(23)10-25-20/h1-9,15,19,23H,10H2/b16-9-/t15-,19-/m1/s1
InChIKeyDYFYTNXJLSHQJB-WZNBBSIZSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(5Z)-3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-4-(4-methylsulfonylphenyl)furan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one?
The IUPAC name of (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one (CID 132599082) is (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one.
What is the SMILES notation for (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one?
The canonical SMILES for (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one is O=C1C(c2ccc(F)cc2)=C2OC[C@@H](O)[C@H]2O/C1=C\c1ccc(F)cc1.
What is the InChIKey of (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one?
The InChIKey is DYFYTNXJLSHQJB-WZNBBSIZSA-N. The full InChI is InChI=1S/C20H14F2O4/c21-13-5-1-11(2-6-13)9-16-18(24)17(12-3-7-14(22)8-4-12)20-19(26-16)15(23)10-25-20/h1-9,15,19,23H,10H2/b16-9-/t15-,19-/m1/s1.
What are the key properties of (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one?
(3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one has a molecular weight of 356.32 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5Z)-7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-3-hydroxy-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one is sourced from PubChem (CID 132599082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).