[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate

C12H16O5 — CID 134860891

IUPAC[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C(C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H16O5/c1-6-5-8(14)10(15-7(2)13)11-9(6)16-12(3,4)17-11/h5,9-11H,1-4H3/t9-,10-,11-/m1/s1
InChIKeyAZHUWYITDFSZLL-GMTAPVOTSA-N
MW240.25 g/mol
LogP0.97
Rot. Bonds1

About [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate

[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate (PubChem CID 134860891) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
PubChem CID134860891
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C(C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H16O5/c1-6-5-8(14)10(15-7(2)13)11-9(6)16-12(3,4)17-11/h5,9-11H,1-4H3/t9-,10-,11-/m1/s1
InChIKeyAZHUWYITDFSZLL-GMTAPVOTSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate (CID 134860891) is [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate is CC(=O)O[C@@H]1C(=O)C=C(C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate?
The InChIKey is AZHUWYITDFSZLL-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H16O5/c1-6-5-8(14)10(15-7(2)13)11-9(6)16-12(3,4)17-11/h5,9-11H,1-4H3/t9-,10-,11-/m1/s1.
What are the key properties of [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate?
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate has a molecular weight of 240.25 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 134860891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).