[(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate

C11H20INO4 — CID 88576389

IUPAC[(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate
SMILESCC[C@H](N)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)I
InChIInChI=1S/C11H20INO4/c1-5-9(13)11(17-8(4)15)10(6(2)12)16-7(3)14/h6,9-11H,5,13H2,1-4H3/t6?,9-,10+,11+/m0/s1
InChIKeyCZTKKWJXXQPYFZ-GUZYOMIZSA-N
MW357.19 g/mol
LogP1.41
Rot. Bonds6

About [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate

[(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate (PubChem CID 88576389) has the molecular formula C11H20INO4 and a molecular weight of 357.19 g/mol. Its IUPAC name is [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate
PubChem CID88576389
Molecular FormulaC11H20INO4
Molecular Weight357.19 g/mol
Exact Mass357.04
IUPAC Name[(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate
SMILESCC[C@H](N)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)I
InChIInChI=1S/C11H20INO4/c1-5-9(13)11(17-8(4)15)10(6(2)12)16-7(3)14/h6,9-11H,5,13H2,1-4H3/t6?,9-,10+,11+/m0/s1
InChIKeyCZTKKWJXXQPYFZ-GUZYOMIZSA-N
XLogP1.41
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate?
The IUPAC name of [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate (CID 88576389) is [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate is CC[C@H](N)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)I.
What is the InChIKey of [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate?
The InChIKey is CZTKKWJXXQPYFZ-GUZYOMIZSA-N. The full InChI is InChI=1S/C11H20INO4/c1-5-9(13)11(17-8(4)15)10(6(2)12)16-7(3)14/h6,9-11H,5,13H2,1-4H3/t6?,9-,10+,11+/m0/s1.
What are the key properties of [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate?
[(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate has a molecular weight of 357.19 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-4-acetyloxy-5-amino-2-iodoheptan-3-yl] acetate is sourced from PubChem (CID 88576389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).