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

C12H18O6S — CID 11822389

IUPAC[(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CSC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O6S/c1-6(13)15-11-10-9(17-12(3,4)18-10)8(16-11)5-19-7(2)14/h8-11H,5H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyKNDRQALXJBGRKN-GWOFURMSSA-N
MW290.34 g/mol
LogP1.07
Rot. Bonds3

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

[(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (PubChem CID 11822389) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
PubChem CID11822389
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Name[(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CSC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O6S/c1-6(13)15-11-10-9(17-12(3,4)18-10)8(16-11)5-19-7(2)14/h8-11H,5H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyKNDRQALXJBGRKN-GWOFURMSSA-N
XLogP1.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (CID 11822389) is [(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is CC(=O)O[C@@H]1O[C@H](CSC(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The InChIKey is KNDRQALXJBGRKN-GWOFURMSSA-N. The full InChI is InChI=1S/C12H18O6S/c1-6(13)15-11-10-9(17-12(3,4)18-10)8(16-11)5-19-7(2)14/h8-11H,5H2,1-4H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
[(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate has a molecular weight of 290.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 11822389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).