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

C11H14ClIO4 — CID 46848780

IUPAC[(3aS,4S,5R,7aS)-5-chloro-6-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(I)[C@@H]1Cl
InChIInChI=1S/C11H14ClIO4/c1-5(14)15-10-8(12)6(13)4-7-9(10)17-11(2,3)16-7/h4,7-10H,1-3H3/t7-,8-,9-,10+/m0/s1
InChIKeyZHBVWTDDZXXNBR-AATLWQCWSA-N
MW372.59 g/mol
LogP2.38
Rot. Bonds1

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

[(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 46848780) has the molecular formula C11H14ClIO4 and a molecular weight of 372.59 g/mol. Its IUPAC name is [(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID46848780
Molecular FormulaC11H14ClIO4
Molecular Weight372.59 g/mol
Exact Mass371.96
IUPAC Name[(3aS,4S,5R,7aS)-5-chloro-6-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(I)[C@@H]1Cl
InChIInChI=1S/C11H14ClIO4/c1-5(14)15-10-8(12)6(13)4-7-9(10)17-11(2,3)16-7/h4,7-10H,1-3H3/t7-,8-,9-,10+/m0/s1
InChIKeyZHBVWTDDZXXNBR-AATLWQCWSA-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 [(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 46848780) is [(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4S,5R,7aS)-5-chloro-6-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(I)[C@@H]1Cl.
What is the InChIKey of [(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is ZHBVWTDDZXXNBR-AATLWQCWSA-N. The full InChI is InChI=1S/C11H14ClIO4/c1-5(14)15-10-8(12)6(13)4-7-9(10)17-11(2,3)16-7/h4,7-10H,1-3H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of [(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-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 [(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 46848780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).