5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione

C21H20O3 — CID 739296

IUPAC5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2c3ccccc3Oc3ccccc32)C(=O)C1
InChIInChI=1S/C21H20O3/c1-21(2)11-15(22)20(16(23)12-21)19-13-7-3-5-9-17(13)24-18-10-6-4-8-14(18)19/h3-10,19-20H,11-12H2,1-2H3
InChIKeyKAWCYBKXMCNUAR-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.50
Rot. Bonds1

About 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione

5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione (PubChem CID 739296) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione
PubChem CID739296
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2c3ccccc3Oc3ccccc32)C(=O)C1
InChIInChI=1S/C21H20O3/c1-21(2)11-15(22)20(16(23)12-21)19-13-7-3-5-9-17(13)24-18-10-6-4-8-14(18)19/h3-10,19-20H,11-12H2,1-2H3
InChIKeyKAWCYBKXMCNUAR-UHFFFAOYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione (CID 739296) is 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione is CC1(C)CC(=O)C(C2c3ccccc3Oc3ccccc32)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione?
The InChIKey is KAWCYBKXMCNUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-21(2)11-15(22)20(16(23)12-21)19-13-7-3-5-9-17(13)24-18-10-6-4-8-14(18)19/h3-10,19-20H,11-12H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione?
5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione has a molecular weight of 320.39 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 739296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).