[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

C11H16O4 — CID 46703883

IUPAC[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H16O4/c1-7(12)13-8-5-4-6-9-10(8)15-11(2,3)14-9/h4,6,8-10H,5H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyGTLIHHQOUNXCGC-KXUCPTDWSA-N
MW212.24 g/mol
LogP1.40
Rot. Bonds1

About [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 46703883) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID46703883
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H16O4/c1-7(12)13-8-5-4-6-9-10(8)15-11(2,3)14-9/h4,6,8-10H,5H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyGTLIHHQOUNXCGC-KXUCPTDWSA-N
XLogP1.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 46703883) is [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is CC(=O)O[C@@H]1CC=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is GTLIHHQOUNXCGC-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)13-8-5-4-6-9-10(8)15-11(2,3)14-9/h4,6,8-10H,5H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 46703883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).