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

C12H17NO6S — CID 11324129

IUPAC[(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H]([C@@H]2COC(=S)N2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H17NO6S/c1-5(14)16-10-9-8(18-12(2,3)19-9)7(17-10)6-4-15-11(20)13-6/h6-10H,4H2,1-3H3,(H,13,20)/t6-,7+,8-,9-,10-/m0/s1
InChIKeyUPTHJLCLXZLFNY-SVSWQMSJSA-N
MW303.34 g/mol
LogP0.07
Rot. Bonds2

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

[(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (PubChem CID 11324129) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
PubChem CID11324129
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name[(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H]([C@@H]2COC(=S)N2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H17NO6S/c1-5(14)16-10-9-8(18-12(2,3)19-9)7(17-10)6-4-15-11(20)13-6/h6-10H,4H2,1-3H3,(H,13,20)/t6-,7+,8-,9-,10-/m0/s1
InChIKeyUPTHJLCLXZLFNY-SVSWQMSJSA-N
XLogP0.07
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-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 [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (CID 11324129) is [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is CC(=O)O[C@H]1O[C@H]([C@@H]2COC(=S)N2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The InChIKey is UPTHJLCLXZLFNY-SVSWQMSJSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-5(14)16-10-9-8(18-12(2,3)19-9)7(17-10)6-4-15-11(20)13-6/h6-10H,4H2,1-3H3,(H,13,20)/t6-,7+,8-,9-,10-/m0/s1.
What are the key properties of [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
[(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate has a molecular weight of 303.34 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 11324129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).