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

C11H14ClIO4 — CID 25022879

IUPAC[(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Cl)[C@H]2OC(C)(C)O[C@H]2[C@@H]1I
InChIInChI=1S/C11H14ClIO4/c1-5(14)15-7-4-6(12)9-10(8(7)13)17-11(2,3)16-9/h4,7-10H,1-3H3/t7-,8+,9+,10-/m0/s1
InChIKeyDJHHKVKSELAUAZ-JLIMGVALSA-N
MW372.59 g/mol
LogP2.38
Rot. Bonds1

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

[(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate (PubChem CID 25022879) has the molecular formula C11H14ClIO4 and a molecular weight of 372.59 g/mol. Its IUPAC name is [(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
PubChem CID25022879
Molecular FormulaC11H14ClIO4
Molecular Weight372.59 g/mol
Exact Mass371.96
IUPAC Name[(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Cl)[C@H]2OC(C)(C)O[C@H]2[C@@H]1I
InChIInChI=1S/C11H14ClIO4/c1-5(14)15-7-4-6(12)9-10(8(7)13)17-11(2,3)16-9/h4,7-10H,1-3H3/t7-,8+,9+,10-/m0/s1
InChIKeyDJHHKVKSELAUAZ-JLIMGVALSA-N
XLogP2.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.59
LogP ≤ 52.38
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The IUPAC name of [(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate (CID 25022879) is [(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate.
What is the SMILES notation for [(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The canonical SMILES for [(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate is CC(=O)O[C@H]1C=C(Cl)[C@H]2OC(C)(C)O[C@H]2[C@@H]1I.
What is the InChIKey of [(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The InChIKey is DJHHKVKSELAUAZ-JLIMGVALSA-N. The full InChI is InChI=1S/C11H14ClIO4/c1-5(14)15-7-4-6(12)9-10(8(7)13)17-11(2,3)16-9/h4,7-10H,1-3H3/t7-,8+,9+,10-/m0/s1.
What are the key properties of [(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
[(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate has a molecular weight of 372.59 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate is sourced from PubChem (CID 25022879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).