3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C21H24O3S — CID 1067921

IUPAC3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccs1
InChIInChI=1S/C21H24O3S/c1-20(2)8-12(22)17-14(10-20)24-15-11-21(3,4)9-13(23)18(15)19(17)16-6-5-7-25-16/h5-7,19H,8-11H2,1-4H3
InChIKeyYYSDHPCSPAYJKJ-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.15
Rot. Bonds1

About 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1067921) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1067921
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccs1
InChIInChI=1S/C21H24O3S/c1-20(2)8-12(22)17-14(10-20)24-15-11-21(3,4)9-13(23)18(15)19(17)16-6-5-7-25-16/h5-7,19H,8-11H2,1-4H3
InChIKeyYYSDHPCSPAYJKJ-UHFFFAOYSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2737881
2-[(4,4-Dimethyl-2,6-dioxocyclohexyl)(5-methyl-2-thienyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione
CID 3437919
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(2-thienyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione
CID 3573522
7,7-dimethyl-4-thien-2-yl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
CID 4918016
3-Hydroxy-2-((6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)-2-thienylmethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 4052839
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 7071346
2-[[5-(4-Fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 51482817
2-[(5-Benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 177249724
2-[[5-(4-Ethylphenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 177249730
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-iodothiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 177249738
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(2-phenylethyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 177249742
2-[[5-(3-Fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 177249744

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1067921) is 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccs1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is YYSDHPCSPAYJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-20(2)8-12(22)17-14(10-20)24-15-11-21(3,4)9-13(23)18(15)19(17)16-6-5-7-25-16/h5-7,19H,8-11H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 356.49 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1067921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).