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

C11H17IO4 — CID 11782761

IUPAC[(1S,3R,4S,5S)-5-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]2C[C@H](I)[C@H]1O2
InChIInChI=1S/C11H17IO4/c1-11(2,3)10(13)14-5-7-9-6(12)4-8(15-7)16-9/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9+/m0/s1
InChIKeyPKHUGZPYHSRQHT-UYXSQOIJSA-N
MW340.16 g/mol
LogP1.89
Rot. Bonds2

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

[(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11782761) has the molecular formula C11H17IO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is [(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID11782761
Molecular FormulaC11H17IO4
Molecular Weight340.16 g/mol
Exact Mass340.02
IUPAC Name[(1S,3R,4S,5S)-5-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]2C[C@H](I)[C@H]1O2
InChIInChI=1S/C11H17IO4/c1-11(2,3)10(13)14-5-7-9-6(12)4-8(15-7)16-9/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9+/m0/s1
InChIKeyPKHUGZPYHSRQHT-UYXSQOIJSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
CID 11760061
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(2S,4S)-4-fluoro-5-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 129300054
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 118619513
[6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 3989370
[(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 7154815
[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 100926788

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate (CID 11782761) is [(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3R,4S,5S)-5-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]2C[C@H](I)[C@H]1O2.
What is the InChIKey of [(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PKHUGZPYHSRQHT-UYXSQOIJSA-N. The full InChI is InChI=1S/C11H17IO4/c1-11(2,3)10(13)14-5-7-9-6(12)4-8(15-7)16-9/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of [(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate?
[(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 340.16 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11782761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).