[(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate

C8H9IO5 — CID 76764376

IUPAC[(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CO[C@H](O2)C(=O)[C@@H]1I
InChIInChI=1S/C8H9IO5/c1-3(10)13-7-4-2-12-8(14-4)6(11)5(7)9/h4-5,7-8H,2H2,1H3/t4-,5+,7-,8-/m1/s1
InChIKeyNIECNLQVPHTJMQ-IXROVEORSA-N
MW312.06 g/mol
LogP0.05
Rot. Bonds1

About [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate

[(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 76764376) has the molecular formula C8H9IO5 and a molecular weight of 312.06 g/mol. Its IUPAC name is [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID76764376
Molecular FormulaC8H9IO5
Molecular Weight312.06 g/mol
Exact Mass311.95
IUPAC Name[(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CO[C@H](O2)C(=O)[C@@H]1I
InChIInChI=1S/C8H9IO5/c1-3(10)13-7-4-2-12-8(14-4)6(11)5(7)9/h4-5,7-8H,2H2,1H3/t4-,5+,7-,8-/m1/s1
InChIKeyNIECNLQVPHTJMQ-IXROVEORSA-N
XLogP0.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.06
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate with MolForge

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Related Compounds

[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 11738171
(1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11332608
[(1S,2R,3S,4R,5S)-2,4-diacetyloxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 11087962
[(1S,2R,3S,4R,5S)-2-acetyloxy-4-iodo-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 101734383
(2R,3R,5R)-3-iodo-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 134857910
[(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 170851046
[(1R,4R,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 170851047
(1R,2R,3R,5R)-3-iodo-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 76764420
(1R,2R,6R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one
CID 11788872
(1R,2S,6S,8R)-4,4-Dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-one
CID 13846482
(4-Methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
CID 21397298
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-iodoethoxy)oxane-2-carboxylate
CID 22813401

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate (CID 76764376) is [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)C(=O)[C@@H]1I.
What is the InChIKey of [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is NIECNLQVPHTJMQ-IXROVEORSA-N. The full InChI is InChI=1S/C8H9IO5/c1-3(10)13-7-4-2-12-8(14-4)6(11)5(7)9/h4-5,7-8H,2H2,1H3/t4-,5+,7-,8-/m1/s1.
What are the key properties of [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
[(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 312.06 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5R)-3-iodo-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 76764376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).