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

C11H18O4S — CID 158055491

IUPAC[(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC[C@H]1SC(OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H18O4S/c1-5-7-8-9(15-11(3,4)14-8)10(16-7)13-6(2)12/h7-10H,5H2,1-4H3/t7-,8-,9-,10?/m1/s1
InChIKeyUZOVBLAMSBLAKM-PBVVMKELSA-N
MW246.33 g/mol
LogP1.92
Rot. Bonds2

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

[(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate (PubChem CID 158055491) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is [(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
PubChem CID158055491
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name[(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC[C@H]1SC(OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H18O4S/c1-5-7-8-9(15-11(3,4)14-8)10(16-7)13-6(2)12/h7-10H,5H2,1-4H3/t7-,8-,9-,10?/m1/s1
InChIKeyUZOVBLAMSBLAKM-PBVVMKELSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate (CID 158055491) is [(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate is CC[C@H]1SC(OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
The InChIKey is UZOVBLAMSBLAKM-PBVVMKELSA-N. The full InChI is InChI=1S/C11H18O4S/c1-5-7-8-9(15-11(3,4)14-8)10(16-7)13-6(2)12/h7-10H,5H2,1-4H3/t7-,8-,9-,10?/m1/s1.
What are the key properties of [(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
[(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate has a molecular weight of 246.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 158055491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).