(4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate

C12H19IO6 — CID 135045830

IUPAC(4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate
SMILESCC(=O)OC1COC(OC(C)C)C(I)C1OC(C)=O
InChIInChI=1S/C12H19IO6/c1-6(2)17-12-10(13)11(19-8(4)15)9(5-16-12)18-7(3)14/h6,9-12H,5H2,1-4H3
InChIKeyZIMKIOUURUKGDW-UHFFFAOYSA-N
MW386.18 g/mol
LogP1.43
Rot. Bonds4

About (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate

(4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate (PubChem CID 135045830) has the molecular formula C12H19IO6 and a molecular weight of 386.18 g/mol. Its IUPAC name is (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate
PubChem CID135045830
Molecular FormulaC12H19IO6
Molecular Weight386.18 g/mol
Exact Mass386.02
IUPAC Name(4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate
SMILESCC(=O)OC1COC(OC(C)C)C(I)C1OC(C)=O
InChIInChI=1S/C12H19IO6/c1-6(2)17-12-10(13)11(19-8(4)15)9(5-16-12)18-7(3)14/h6,9-12H,5H2,1-4H3
InChIKeyZIMKIOUURUKGDW-UHFFFAOYSA-N
XLogP1.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate?
The IUPAC name of (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate (CID 135045830) is (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate.
What is the SMILES notation for (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate?
The canonical SMILES for (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate is CC(=O)OC1COC(OC(C)C)C(I)C1OC(C)=O.
What is the InChIKey of (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate?
The InChIKey is ZIMKIOUURUKGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO6/c1-6(2)17-12-10(13)11(19-8(4)15)9(5-16-12)18-7(3)14/h6,9-12H,5H2,1-4H3.
What are the key properties of (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate?
(4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate has a molecular weight of 386.18 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-5-iodo-6-propan-2-yloxyoxan-3-yl) acetate is sourced from PubChem (CID 135045830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).