(2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate

C11H17IO6 — CID 163528465

IUPAC(2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate
SMILESCI(C)C(C)(C)C(=O)OC1OCC2OC(=O)OC21
InChIInChI=1S/C11H17IO6/c1-11(2,12(3)4)9(13)18-8-7-6(5-15-8)16-10(14)17-7/h6-8H,5H2,1-4H3
InChIKeyDQWNEOBXHGKEOG-UHFFFAOYSA-N
MW372.16 g/mol
LogP1.33
Rot. Bonds3

About (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate

(2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate (PubChem CID 163528465) has the molecular formula C11H17IO6 and a molecular weight of 372.16 g/mol. Its IUPAC name is (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate.

Molecular Properties

Compound Name(2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate
PubChem CID163528465
Molecular FormulaC11H17IO6
Molecular Weight372.16 g/mol
Exact Mass372.01
IUPAC Name(2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate
SMILESCI(C)C(C)(C)C(=O)OC1OCC2OC(=O)OC21
InChIInChI=1S/C11H17IO6/c1-11(2,12(3)4)9(13)18-8-7-6(5-15-8)16-10(14)17-7/h6-8H,5H2,1-4H3
InChIKeyDQWNEOBXHGKEOG-UHFFFAOYSA-N
XLogP1.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 51.33
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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Related Compounds

(3aR,6aR)-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one
CID 156664204
4-(dimethylaminooxymethyl)-5-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolan-2-one
CID 163685791
4-(2-oxo-1,3-dioxolan-4-yl)-5-(trimethylsilyloxymethyl)-1,3-dioxolan-2-one
CID 153490130
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
(6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
CID 539018
[(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate
CID 166083192
[(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate
CID 91691904
(4aR,7R,7aR)-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 130926096
7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 130151867
[(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate
CID 102099055
[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate
CID 159032304
(9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate
CID 130405883

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate?
The IUPAC name of (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate (CID 163528465) is (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate.
What is the SMILES notation for (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate?
The canonical SMILES for (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate is CI(C)C(C)(C)C(=O)OC1OCC2OC(=O)OC21.
What is the InChIKey of (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate?
The InChIKey is DQWNEOBXHGKEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IO6/c1-11(2,12(3)4)9(13)18-8-7-6(5-15-8)16-10(14)17-7/h6-8H,5H2,1-4H3.
What are the key properties of (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate?
(2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate has a molecular weight of 372.16 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl) 2-(dimethyl-λ3-iodanyl)-2-methylpropanoate is sourced from PubChem (CID 163528465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).