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

C11H15IO4 — CID 10544955

IUPAC[(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2C=C[C@H]1I
InChIInChI=1S/C11H15IO4/c1-6(13)14-9-7(12)4-5-8-10(9)16-11(2,3)15-8/h4-5,7-10H,1-3H3/t7-,8-,9+,10-/m1/s1
InChIKeyPUACCTJQRGZYIE-DOLQZWNJSA-N
MW338.14 g/mol
LogP1.81
Rot. Bonds1

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

[(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 10544955) has the molecular formula C11H15IO4 and a molecular weight of 338.14 g/mol. Its IUPAC name is [(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID10544955
Molecular FormulaC11H15IO4
Molecular Weight338.14 g/mol
Exact Mass338.00
IUPAC Name[(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2C=C[C@H]1I
InChIInChI=1S/C11H15IO4/c1-6(13)14-9-7(12)4-5-8-10(9)16-11(2,3)15-8/h4-5,7-10H,1-3H3/t7-,8-,9+,10-/m1/s1
InChIKeyPUACCTJQRGZYIE-DOLQZWNJSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 10544955) is [(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is CC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2C=C[C@H]1I.
What is the InChIKey of [(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is PUACCTJQRGZYIE-DOLQZWNJSA-N. The full InChI is InChI=1S/C11H15IO4/c1-6(13)14-9-7(12)4-5-8-10(9)16-11(2,3)15-8/h4-5,7-10H,1-3H3/t7-,8-,9+,10-/m1/s1.
What are the key properties of [(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 338.14 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 10544955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).