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

C13H17IO6 — CID 11280913

IUPAC[(3aR,4S,5R,7aR)-5-acetyloxy-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]1OC(C)=O
InChIInChI=1S/C13H17IO6/c1-6(15)17-10-8(14)5-9-11(12(10)18-7(2)16)20-13(3,4)19-9/h5,9-12H,1-4H3/t9-,10+,11-,12-/m1/s1
InChIKeyFJESJQMUKPXRBZ-WRWGMCAJSA-N
MW396.18 g/mol
LogP1.70
Rot. Bonds2

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

[(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 11280913) has the molecular formula C13H17IO6 and a molecular weight of 396.18 g/mol. Its IUPAC name is [(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID11280913
Molecular FormulaC13H17IO6
Molecular Weight396.18 g/mol
Exact Mass396.01
IUPAC Name[(3aR,4S,5R,7aR)-5-acetyloxy-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]1OC(C)=O
InChIInChI=1S/C13H17IO6/c1-6(15)17-10-8(14)5-9-11(12(10)18-7(2)16)20-13(3,4)19-9/h5,9-12H,1-4H3/t9-,10+,11-,12-/m1/s1
InChIKeyFJESJQMUKPXRBZ-WRWGMCAJSA-N
XLogP1.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 11280913) is [(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,5R,7aR)-5-acetyloxy-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]1OC(C)=O.
What is the InChIKey of [(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is FJESJQMUKPXRBZ-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H17IO6/c1-6(15)17-10-8(14)5-9-11(12(10)18-7(2)16)20-13(3,4)19-9/h5,9-12H,1-4H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 396.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,7aR)-5-acetyloxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 11280913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).