(1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane

C8H12I2O — CID 15576128

IUPAC(1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane
SMILESI[C@H]1CC[C@H]2O[C@@H]1CC[C@@H]2I
InChIInChI=1S/C8H12I2O/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5-8H,1-4H2/t5-,6-,7+,8+/m0/s1
InChIKeyJGRCXIKSKJDSQB-RULNZFCNSA-N
MW377.99 g/mol
LogP2.93
Rot. Bonds

About (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane

(1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane (PubChem CID 15576128) has the molecular formula C8H12I2O and a molecular weight of 377.99 g/mol. Its IUPAC name is (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane
PubChem CID15576128
Molecular FormulaC8H12I2O
Molecular Weight377.99 g/mol
Exact Mass377.90
IUPAC Name(1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane
SMILESI[C@H]1CC[C@H]2O[C@@H]1CC[C@@H]2I
InChIInChI=1S/C8H12I2O/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5-8H,1-4H2/t5-,6-,7+,8+/m0/s1
InChIKeyJGRCXIKSKJDSQB-RULNZFCNSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.99
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane
CID 94036968
(1S,4S)-5-oxabicyclo[2.1.0]pentane
CID 98125749
(1S,4S,6R,10R)-5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 7098824
5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 3319750
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
(1S,2R,5R,6R)-9-oxabicyclo[4.2.1]nonane-2,5-diol
CID 93481856
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
3,8-dioxatricyclo[3.2.1.02,4]octane
CID 15647432
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
7-oxabicyclo[2.2.1]heptane-2,3-diol
CID 130146529
sodium;hydride;7-oxabicyclo[4.1.0]heptane
CID 173104764

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane?
The IUPAC name of (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane (CID 15576128) is (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane is I[C@H]1CC[C@H]2O[C@@H]1CC[C@@H]2I.
What is the InChIKey of (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane?
The InChIKey is JGRCXIKSKJDSQB-RULNZFCNSA-N. The full InChI is InChI=1S/C8H12I2O/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5-8H,1-4H2/t5-,6-,7+,8+/m0/s1.
What are the key properties of (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane?
(1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane has a molecular weight of 377.99 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 15576128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).