[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate

C11H17IO5 — CID 11760061

IUPAC[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@H]2O[C@@H]1[C@H](O)C2I
InChIInChI=1S/C11H17IO5/c1-11(2,3)10(14)15-4-5-8-7(13)6(12)9(16-5)17-8/h5-9,13H,4H2,1-3H3/t5-,6?,7-,8+,9+/m1/s1
InChIKeyMTCSHURQVXXKTN-CGAVGJTKSA-N
MW356.16 g/mol
LogP0.86
Rot. Bonds2

About [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate

[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11760061) has the molecular formula C11H17IO5 and a molecular weight of 356.16 g/mol. Its IUPAC name is [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID11760061
Molecular FormulaC11H17IO5
Molecular Weight356.16 g/mol
Exact Mass356.01
IUPAC Name[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@H]2O[C@@H]1[C@H](O)C2I
InChIInChI=1S/C11H17IO5/c1-11(2,3)10(14)15-4-5-8-7(13)6(12)9(16-5)17-8/h5-9,13H,4H2,1-3H3/t5-,6?,7-,8+,9+/m1/s1
InChIKeyMTCSHURQVXXKTN-CGAVGJTKSA-N
XLogP0.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 50.86
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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Related Compounds

[(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
CID 11782761
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis[(2-bromo-2-methylpropanoyl)oxy]-10,15,20,25,30,35-hexakis[(2-bromo-2-methylpropanoyl)oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-bromo-2-methylpropanoate
CID 177404787
[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 100926788
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693
[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164468
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl 2-oxopropanoate
CID 15971654
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2S,4S)-4-fluoro-5-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 129300054

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate (CID 11760061) is [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@H]2O[C@@H]1[C@H](O)C2I.
What is the InChIKey of [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MTCSHURQVXXKTN-CGAVGJTKSA-N. The full InChI is InChI=1S/C11H17IO5/c1-11(2,3)10(14)15-4-5-8-7(13)6(12)9(16-5)17-8/h5-9,13H,4H2,1-3H3/t5-,6?,7-,8+,9+/m1/s1.
What are the key properties of [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate?
[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 356.16 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11760061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).