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

C22H20O4 — CID 3040650

IUPACbenzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=C1C(=O)C2(C)OC2(C)C1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=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
InChIKeyGLYFENLAHGNFFV-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.62
Rot. Bonds4

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 Namebenzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID3040650
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Namebenzhydryl 1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=C1C(=O)C2(C)OC2(C)C1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=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
InChIKeyGLYFENLAHGNFFV-UHFFFAOYSA-N
XLogP3.62
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).