[(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate

C11H14O5 — CID 10398782

IUPAC[(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H14O5/c1-6(12)14-8-5-4-7(13)9-10(8)16-11(2,3)15-9/h4-5,8-10H,1-3H3/t8-,9-,10+/m1/s1
InChIKeyYPFFAZGPYARKDJ-BBBLOLIVSA-N
MW226.23 g/mol
LogP0.58
Rot. Bonds1

About [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate

[(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate (PubChem CID 10398782) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
PubChem CID10398782
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H14O5/c1-6(12)14-8-5-4-7(13)9-10(8)16-11(2,3)15-9/h4-5,8-10H,1-3H3/t8-,9-,10+/m1/s1
InChIKeyYPFFAZGPYARKDJ-BBBLOLIVSA-N
XLogP0.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate (CID 10398782) is [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate is CC(=O)O[C@@H]1C=CC(=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate?
The InChIKey is YPFFAZGPYARKDJ-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(12)14-8-5-4-7(13)9-10(8)16-11(2,3)15-9/h4-5,8-10H,1-3H3/t8-,9-,10+/m1/s1.
What are the key properties of [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate?
[(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate has a molecular weight of 226.23 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 10398782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).