[(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate

C9H14O4S — CID 16735502

IUPAC[(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)OC1SC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H14O4S/c1-5(10)11-8-7-6(4-14-8)12-9(2,3)13-7/h6-8H,4H2,1-3H3/t6-,7-,8?/m1/s1
InChIKeyBCTJSQNYHKAOSK-GCJDJSOWSA-N
MW218.27 g/mol
LogP1.14
Rot. Bonds1

About [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate

[(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate (PubChem CID 16735502) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
PubChem CID16735502
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name[(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)OC1SC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H14O4S/c1-5(10)11-8-7-6(4-14-8)12-9(2,3)13-7/h6-8H,4H2,1-3H3/t6-,7-,8?/m1/s1
InChIKeyBCTJSQNYHKAOSK-GCJDJSOWSA-N
XLogP1.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate with MolForge

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Related Compounds

(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
CID 10878680
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
[(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate
CID 101384983
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130226367
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130230960
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 10859362
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate (CID 16735502) is [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate is CC(=O)OC1SC[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
The InChIKey is BCTJSQNYHKAOSK-GCJDJSOWSA-N. The full InChI is InChI=1S/C9H14O4S/c1-5(10)11-8-7-6(4-14-8)12-9(2,3)13-7/h6-8H,4H2,1-3H3/t6-,7-,8?/m1/s1.
What are the key properties of [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
[(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate has a molecular weight of 218.27 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 16735502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).