[(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

C12H16O5 — CID 11010067

IUPAC[(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C=O)=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H16O5/c1-7(14)15-9-4-8(6-13)5-10-11(9)17-12(2,3)16-10/h5-6,9-11H,4H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyVLXTUIWREKFFDE-MXWKQRLJSA-N
MW240.25 g/mol
LogP0.97
Rot. Bonds2

About [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

[(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 11010067) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID11010067
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C=O)=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H16O5/c1-7(14)15-9-4-8(6-13)5-10-11(9)17-12(2,3)16-10/h5-6,9-11H,4H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyVLXTUIWREKFFDE-MXWKQRLJSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 11010067) is [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is CC(=O)O[C@@H]1CC(C=O)=C[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is VLXTUIWREKFFDE-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(14)15-9-4-8(6-13)5-10-11(9)17-12(2,3)16-10/h5-6,9-11H,4H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 240.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aR)-6-formyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 11010067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).