3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C15H15FO2 — CID 23392405

IUPAC3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2cccc(F)c2)C1
InChIInChI=1S/C15H15FO2/c1-10-5-12-9-18-14(17)15(12,7-10)8-11-3-2-4-13(16)6-11/h2-4,6,12H,1,5,7-9H2
InChIKeyYKIJCMQZBLYANG-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.88
Rot. Bonds2

About 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 23392405) has the molecular formula C15H15FO2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID23392405
Molecular FormulaC15H15FO2
Molecular Weight246.28 g/mol
Exact Mass246.11
IUPAC Name3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2cccc(F)c2)C1
InChIInChI=1S/C15H15FO2/c1-10-5-12-9-18-14(17)15(12,7-10)8-11-3-2-4-13(16)6-11/h2-4,6,12H,1,5,7-9H2
InChIKeyYKIJCMQZBLYANG-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 23392405) is 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2cccc(F)c2)C1.
What is the InChIKey of 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is YKIJCMQZBLYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO2/c1-10-5-12-9-18-14(17)15(12,7-10)8-11-3-2-4-13(16)6-11/h2-4,6,12H,1,5,7-9H2.
What are the key properties of 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 246.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(3-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 23392405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).