3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol

C12H18I4O6 — CID 85076926

IUPAC3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol
SMILESOCC(O)COCC(I)=C(I)C(I)=C(I)COCC(O)CO
InChIInChI=1S/C12H18I4O6/c13-9(5-21-3-7(19)1-17)11(15)12(16)10(14)6-22-4-8(20)2-18/h7-8,17-20H,1-6H2
InChIKeyBRZVOWLFZVNHKL-UHFFFAOYSA-N
MW765.89 g/mol
LogP1.89
Rot. Bonds11

About 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol

3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol (PubChem CID 85076926) has the molecular formula C12H18I4O6 and a molecular weight of 765.89 g/mol. Its IUPAC name is 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol
PubChem CID85076926
Molecular FormulaC12H18I4O6
Molecular Weight765.89 g/mol
Exact Mass765.73
IUPAC Name3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol
SMILESOCC(O)COCC(I)=C(I)C(I)=C(I)COCC(O)CO
InChIInChI=1S/C12H18I4O6/c13-9(5-21-3-7(19)1-17)11(15)12(16)10(14)6-22-4-8(20)2-18/h7-8,17-20H,1-6H2
InChIKeyBRZVOWLFZVNHKL-UHFFFAOYSA-N
XLogP1.89
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.89
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
magnesium;3-(2,3-dihydroxypropoxy)propane-1,2-diol;dichloride
CID 174372262
3-(2,3-dihydroxypropoxymethoxy)propane-1,2-diol
CID 59854090
3-(sulfanylmethoxy)propane-1,2-diol
CID 87475108
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium
CID 89337640
2,3-dihydroxypropyl hypobromite
CID 23618335
formyl 2-(2,3-dihydroxypropoxy)acetate
CID 87900823
3-(2,3-dihydroxypropoxy)propane-1,2-diol;formic acid
CID 174848514
3-(2-amino-2-hydroxyethoxy)propane-1,2-diol
CID 87602858
ethyl 2-(2,3-dihydroxypropoxy)acetate
CID 57225948
3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methylpropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 54295342
sodium;3-ethoxypropane-1,2-diol;hydride
CID 173234204

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol?
The IUPAC name of 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol (CID 85076926) is 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol.
What is the SMILES notation for 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol?
The canonical SMILES for 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol is OCC(O)COCC(I)=C(I)C(I)=C(I)COCC(O)CO.
What is the InChIKey of 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol?
The InChIKey is BRZVOWLFZVNHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18I4O6/c13-9(5-21-3-7(19)1-17)11(15)12(16)10(14)6-22-4-8(20)2-18/h7-8,17-20H,1-6H2.
What are the key properties of 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol?
3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol has a molecular weight of 765.89 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,3-dihydroxypropoxy)-2,3,4,5-tetraiodohexa-2,4-dienoxy]propane-1,2-diol is sourced from PubChem (CID 85076926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).