benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate

C22H20O4 — CID 3040650

About benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate

benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 3040650) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 3040650
• Molecular Formula: C22H20O4
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.14
• IUPAC Name: benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: C=C1C(=O)C2(C)OC2(C)C1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20O4/c1-14-17(21(2)22(3,26-21)19(14)23)20(24)25-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,1H2,2-3H3
• InChIKey: GLYFENLAHGNFFV-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 55.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.40
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate (CID 3040650) is benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate is C=C1C(=O)C2(C)OC2(C)C1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is GLYFENLAHGNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-14-17(21(2)22(3,26-21)19(14)23)20(24)25-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,1H2,2-3H3.

What are the key properties of benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate?

benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 3040650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).