dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate

C22H22O5 — CID 5291879

IUPACdimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccccc2)CC(=O)CC1c1ccccc1
InChIInChI=1S/C22H22O5/c1-26-20(24)22(21(25)27-2)18(15-9-5-3-6-10-15)13-17(23)14-19(22)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3
InChIKeyFTUPPKXMEXHVCD-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.25
Rot. Bonds4

About dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate

dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate (PubChem CID 5291879) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
PubChem CID5291879
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namedimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccccc2)CC(=O)CC1c1ccccc1
InChIInChI=1S/C22H22O5/c1-26-20(24)22(21(25)27-2)18(15-9-5-3-6-10-15)13-17(23)14-19(22)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3
InChIKeyFTUPPKXMEXHVCD-UHFFFAOYSA-N
XLogP3.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate 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 dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate (CID 5291879) is dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(c2ccccc2)CC(=O)CC1c1ccccc1.
What is the InChIKey of dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
The InChIKey is FTUPPKXMEXHVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-26-20(24)22(21(25)27-2)18(15-9-5-3-6-10-15)13-17(23)14-19(22)16-11-7-4-8-12-16/h3-12,18-19H,13-14H2,1-2H3.
What are the key properties of dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate has a molecular weight of 366.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 5291879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).