2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione

C23H25ClO4 — CID 91935404

IUPAC2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(Cl)ccc32)C(=O)C1
InChIInChI=1S/C23H25ClO4/c1-22(2)8-14(25)20(15(26)9-22)19-13-6-5-12(24)7-17(13)28-18-11-23(3,4)10-16(27)21(18)19/h5-7,19-20H,8-11H2,1-4H3
InChIKeyYWLJKNUTYRWROG-UHFFFAOYSA-N
MW400.90 g/mol
LogP5.03
Rot. Bonds1

About 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione

2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 91935404) has the molecular formula C23H25ClO4 and a molecular weight of 400.90 g/mol. Its IUPAC name is 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID91935404
Molecular FormulaC23H25ClO4
Molecular Weight400.90 g/mol
Exact Mass400.14
IUPAC Name2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(Cl)ccc32)C(=O)C1
InChIInChI=1S/C23H25ClO4/c1-22(2)8-14(25)20(15(26)9-22)19-13-6-5-12(24)7-17(13)28-18-11-23(3,4)10-16(27)21(18)19/h5-7,19-20H,8-11H2,1-4H3
InChIKeyYWLJKNUTYRWROG-UHFFFAOYSA-N
XLogP5.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.90
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione (CID 91935404) is 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3cc(Cl)ccc32)C(=O)C1.
What is the InChIKey of 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is YWLJKNUTYRWROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO4/c1-22(2)8-14(25)20(15(26)9-22)19-13-6-5-12(24)7-17(13)28-18-11-23(3,4)10-16(27)21(18)19/h5-7,19-20H,8-11H2,1-4H3.
What are the key properties of 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione?
2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 400.90 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 91935404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).