2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione

C21H26O4S — CID 3573522

IUPAC2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccs2)C(=O)C1
InChIInChI=1S/C21H26O4S/c1-20(2)8-12(22)17(13(23)9-20)19(16-6-5-7-26-16)18-14(24)10-21(3,4)11-15(18)25/h5-7,17,19,24H,8-11H2,1-4H3
InChIKeyVGZWLMHFXYHTGL-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.61
Rot. Bonds3

About 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 3573522) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID3573522
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccs2)C(=O)C1
InChIInChI=1S/C21H26O4S/c1-20(2)8-12(22)17(13(23)9-20)19(16-6-5-7-26-16)18-14(24)10-21(3,4)11-15(18)25/h5-7,17,19,24H,8-11H2,1-4H3
InChIKeyVGZWLMHFXYHTGL-UHFFFAOYSA-N
XLogP4.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-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 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 3573522) is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccs2)C(=O)C1.
What is the InChIKey of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is VGZWLMHFXYHTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-20(2)8-12(22)17(13(23)9-20)19(16-6-5-7-26-16)18-14(24)10-21(3,4)11-15(18)25/h5-7,17,19,24H,8-11H2,1-4H3.
What are the key properties of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 374.50 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 3573522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).