5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

C12H19NO5S — CID 112562241

IUPAC5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESCC(C)(C)CS(=O)(=O)N1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C12H19NO5S/c1-12(2,3)7-19(16,17)13-5-4-8-9(6-13)11(15)18-10(8)14/h8-9H,4-7H2,1-3H3
InChIKeyWJRRRQMMOKPEKD-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.38
Rot. Bonds2

About 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (PubChem CID 112562241) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
PubChem CID112562241
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESCC(C)(C)CS(=O)(=O)N1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C12H19NO5S/c1-12(2,3)7-19(16,17)13-5-4-8-9(6-13)11(15)18-10(8)14/h8-9H,4-7H2,1-3H3
InChIKeyWJRRRQMMOKPEKD-UHFFFAOYSA-N
XLogP0.38
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione with MolForge

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Related Compounds

5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 112562237
3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80670009
5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917723
3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314221
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 114801945
4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
CID 80672434
ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate
CID 114463033
5-(1-ethylimidazol-4-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917728
1-(2,2-dimethylpropylsulfonyl)-N-ethyl-3-methylpiperidin-4-amine
CID 114498948
1-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]ethanol
CID 106837151
5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 102690954

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (CID 112562241) is 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is CC(C)(C)CS(=O)(=O)N1CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The InChIKey is WJRRRQMMOKPEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-12(2,3)7-19(16,17)13-5-4-8-9(6-13)11(15)18-10(8)14/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione has a molecular weight of 289.35 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 112562241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).