(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate

C12H16I2O7 — CID 135036479

IUPAC(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(I)C(I)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H16I2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3
InChIKeyAZZBLQYJRUHNED-UHFFFAOYSA-N
MW526.06 g/mol
LogP1.38
Rot. Bonds4

About (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate

(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate (PubChem CID 135036479) has the molecular formula C12H16I2O7 and a molecular weight of 526.06 g/mol. Its IUPAC name is (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate
PubChem CID135036479
Molecular FormulaC12H16I2O7
Molecular Weight526.06 g/mol
Exact Mass525.90
IUPAC Name(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(I)C(I)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H16I2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3
InChIKeyAZZBLQYJRUHNED-UHFFFAOYSA-N
XLogP1.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl 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

[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-ethoxy-5-iodooxan-2-yl]methyl acetate
CID 101256995
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-iodo-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11136400
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 11026413
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate (CID 135036479) is (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate is CC(=O)OCC1OC(I)C(I)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate?
The InChIKey is AZZBLQYJRUHNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16I2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3.
What are the key properties of (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate?
(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate has a molecular weight of 526.06 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate is sourced from PubChem (CID 135036479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).