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

C13H20O6S — CID 10518612

IUPAC[(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](C)SC(C)=O
InChIInChI=1S/C13H20O6S/c1-6(20-8(3)15)9-10(16-7(2)14)11-12(17-9)19-13(4,5)18-11/h6,9-12H,1-5H3/t6-,9+,10-,11+,12+/m0/s1
InChIKeyFMCQXCJZHQCTMR-MWAPLWLCSA-N
MW304.36 g/mol
LogP1.46
Rot. Bonds3

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

[(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 10518612) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID10518612
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Name[(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](C)SC(C)=O
InChIInChI=1S/C13H20O6S/c1-6(20-8(3)15)9-10(16-7(2)14)11-12(17-9)19-13(4,5)18-11/h6,9-12H,1-5H3/t6-,9+,10-,11+,12+/m0/s1
InChIKeyFMCQXCJZHQCTMR-MWAPLWLCSA-N
XLogP1.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (CID 10518612) is [(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](C)SC(C)=O.
What is the InChIKey of [(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is FMCQXCJZHQCTMR-MWAPLWLCSA-N. The full InChI is InChI=1S/C13H20O6S/c1-6(20-8(3)15)9-10(16-7(2)14)11-12(17-9)19-13(4,5)18-11/h6,9-12H,1-5H3/t6-,9+,10-,11+,12+/m0/s1.
What are the key properties of [(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 304.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 10518612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).