[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate

C12H20O5S — CID 166173113

IUPAC[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate
SMILESCSC[C@H](OC(C)=O)[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1
InChIInChI=1S/C12H20O5S/c1-7(13)14-10(6-18-4)8-5-9-11(15-8)17-12(2,3)16-9/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11-/m0/s1
InChIKeyRAZJOSOTJJTNAA-NAKRPEOUSA-N
MW276.35 g/mol
LogP1.55
Rot. Bonds4

About [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate

[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate (PubChem CID 166173113) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate
PubChem CID166173113
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate
SMILESCSC[C@H](OC(C)=O)[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1
InChIInChI=1S/C12H20O5S/c1-7(13)14-10(6-18-4)8-5-9-11(15-8)17-12(2,3)16-9/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11-/m0/s1
InChIKeyRAZJOSOTJJTNAA-NAKRPEOUSA-N
XLogP1.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate?
The IUPAC name of [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate (CID 166173113) is [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate.
What is the SMILES notation for [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate?
The canonical SMILES for [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate is CSC[C@H](OC(C)=O)[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1.
What is the InChIKey of [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate?
The InChIKey is RAZJOSOTJJTNAA-NAKRPEOUSA-N. The full InChI is InChI=1S/C12H20O5S/c1-7(13)14-10(6-18-4)8-5-9-11(15-8)17-12(2,3)16-9/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11-/m0/s1.
What are the key properties of [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate?
[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate has a molecular weight of 276.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate is sourced from PubChem (CID 166173113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).