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

C11H14ClIO4 — CID 139046345

IUPAC[(3aS,4S,5S,7aS)-5-chloro-7-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(I)=C[C@@H]1Cl
InChIInChI=1S/C11H14ClIO4/c1-5(14)15-8-6(12)4-7(13)9-10(8)17-11(2,3)16-9/h4,6,8-10H,1-3H3/t6-,8+,9+,10-/m0/s1
InChIKeyIGMGAJPZNXZWAA-ZQNVIIHSSA-N
MW372.59 g/mol
LogP2.38
Rot. Bonds1

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

[(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 139046345) has the molecular formula C11H14ClIO4 and a molecular weight of 372.59 g/mol. Its IUPAC name is [(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID139046345
Molecular FormulaC11H14ClIO4
Molecular Weight372.59 g/mol
Exact Mass371.96
IUPAC Name[(3aS,4S,5S,7aS)-5-chloro-7-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(I)=C[C@@H]1Cl
InChIInChI=1S/C11H14ClIO4/c1-5(14)15-8-6(12)4-7(13)9-10(8)17-11(2,3)16-9/h4,6,8-10H,1-3H3/t6-,8+,9+,10-/m0/s1
InChIKeyIGMGAJPZNXZWAA-ZQNVIIHSSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,5S,7aR)-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 10688359
[(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 11280913
(4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 58798886
(4S)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 58798921
[(3aR,4R,5R,7aR)-5-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 10544955
[(1S,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate
CID 11197055
[(3aR,4R,5S,7aS)-7-chloro-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 25022879
[(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46848780
[(1R,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate
CID 102355480
[(3aS,5R,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 102474410

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 139046345) is [(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4S,5S,7aS)-5-chloro-7-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(I)=C[C@@H]1Cl.
What is the InChIKey of [(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is IGMGAJPZNXZWAA-ZQNVIIHSSA-N. The full InChI is InChI=1S/C11H14ClIO4/c1-5(14)15-8-6(12)4-7(13)9-10(8)17-11(2,3)16-9/h4,6,8-10H,1-3H3/t6-,8+,9+,10-/m0/s1.
What are the key properties of [(3aS,4S,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aS,4S,5S,7aS)-5-chloro-7-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,5S,7aS)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 139046345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).