3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C22H22O2 — CID 23392377

IUPAC3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H22O2/c1-16-12-19-15-24-21(23)22(19,13-16)14-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2
InChIKeyQTKTXOVLBHAIIR-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.72
Rot. Bonds4

About 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 23392377) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID23392377
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H22O2/c1-16-12-19-15-24-21(23)22(19,13-16)14-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2
InChIKeyQTKTXOVLBHAIIR-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 23392377) is 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(CC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is QTKTXOVLBHAIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-16-12-19-15-24-21(23)22(19,13-16)14-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,1,12-15H2.
What are the key properties of 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 318.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(2,2-diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 23392377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).