6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione

C23H22O3 — CID 3365064

IUPAC6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2c3ccccc3cc3ccccc23)C(C)(C)C1=O
InChIInChI=1S/C23H22O3/c1-22(2)19(26-21(25)23(3,4)20(22)24)18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18/h5-13,19H,1-4H3
InChIKeyLTEYFDRYYPZJAD-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.21
Rot. Bonds1

About 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione

6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 3365064) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID3365064
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2c3ccccc3cc3ccccc23)C(C)(C)C1=O
InChIInChI=1S/C23H22O3/c1-22(2)19(26-21(25)23(3,4)20(22)24)18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18/h5-13,19H,1-4H3
InChIKeyLTEYFDRYYPZJAD-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione 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 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione (CID 3365064) is 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione is CC1(C)C(=O)OC(c2c3ccccc3cc3ccccc23)C(C)(C)C1=O.
What is the InChIKey of 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is LTEYFDRYYPZJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-22(2)19(26-21(25)23(3,4)20(22)24)18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18/h5-13,19H,1-4H3.
What are the key properties of 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione?
6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 346.43 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anthracen-9-yl-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 3365064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).