1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

C12H16N2O4S — CID 71625246

IUPAC1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@@H]2CS[C@@H](n3ccc(=O)[nH]c3=O)[C@]2(C)O1
InChIInChI=1S/C12H16N2O4S/c1-11(2)17-7-6-19-9(12(7,3)18-11)14-5-4-8(15)13-10(14)16/h4-5,7,9H,6H2,1-3H3,(H,13,15,16)/t7-,9-,12-/m1/s1
InChIKeyVOWVZURRHRUTFK-JWKOBGCHSA-N
MW284.34 g/mol
LogP0.69
Rot. Bonds1

About 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (PubChem CID 71625246) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
PubChem CID71625246
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@@H]2CS[C@@H](n3ccc(=O)[nH]c3=O)[C@]2(C)O1
InChIInChI=1S/C12H16N2O4S/c1-11(2)17-7-6-19-9(12(7,3)18-11)14-5-4-8(15)13-10(14)16/h4-5,7,9H,6H2,1-3H3,(H,13,15,16)/t7-,9-,12-/m1/s1
InChIKeyVOWVZURRHRUTFK-JWKOBGCHSA-N
XLogP0.69
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[6-(1-hydroxyethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 123334680
1-[(5R)-5-cyclopropyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154937522
1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione
CID 58813307
1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 67875653
1-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 89495296
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2R,5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 134259432
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 19775087
1-[(2R,5R)-5-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 155149149
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (CID 71625246) is 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is CC1(C)O[C@@H]2CS[C@@H](n3ccc(=O)[nH]c3=O)[C@]2(C)O1.
What is the InChIKey of 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The InChIKey is VOWVZURRHRUTFK-JWKOBGCHSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-11(2)17-7-6-19-9(12(7,3)18-11)14-5-4-8(15)13-10(14)16/h4-5,7,9H,6H2,1-3H3,(H,13,15,16)/t7-,9-,12-/m1/s1.
What are the key properties of 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione has a molecular weight of 284.34 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71625246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).