(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane

C8H13IO — CID 94036968

IUPAC(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane
SMILESI[C@@H]1CCC[C@@H]2CC[C@H]1O2
InChIInChI=1S/C8H13IO/c9-7-3-1-2-6-4-5-8(7)10-6/h6-8H,1-5H2/t6-,7-,8-/m1/s1
InChIKeyZVJZYCQQROXHBI-BWZBUEFSSA-N
MW252.09 g/mol
LogP2.52
Rot. Bonds

About (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane

(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane (PubChem CID 94036968) has the molecular formula C8H13IO and a molecular weight of 252.09 g/mol. Its IUPAC name is (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane
PubChem CID94036968
Molecular FormulaC8H13IO
Molecular Weight252.09 g/mol
Exact Mass252.00
IUPAC Name(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane
SMILESI[C@@H]1CCC[C@@H]2CC[C@H]1O2
InChIInChI=1S/C8H13IO/c9-7-3-1-2-6-4-5-8(7)10-6/h6-8H,1-5H2/t6-,7-,8-/m1/s1
InChIKeyZVJZYCQQROXHBI-BWZBUEFSSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 52.52
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'}

Analyze (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,5R,6S)-2,6-diiodo-9-oxabicyclo[3.3.1]nonane
CID 15576128
(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane
CID 130763635
2-bromo-9-oxabicyclo[4.2.1]nonane
CID 580511
(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
10-oxabicyclo[5.2.1]decane
CID 118210101
(5S,6R)-6-methyl-8-oxabicyclo[3.2.1]octane
CID 145014882
9-oxabicyclo[3.3.1]nonan-2-yl acetate
CID 539323
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-9-oxabicyclo[3.3.1]nonane
CID 89028022
2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane
CID 131062722
2,6-dioxatricyclo[3.3.2.03,7]decane
CID 12591241
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane?
The IUPAC name of (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane (CID 94036968) is (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane.
What is the SMILES notation for (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane?
The canonical SMILES for (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane is I[C@@H]1CCC[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane?
The InChIKey is ZVJZYCQQROXHBI-BWZBUEFSSA-N. The full InChI is InChI=1S/C8H13IO/c9-7-3-1-2-6-4-5-8(7)10-6/h6-8H,1-5H2/t6-,7-,8-/m1/s1.
What are the key properties of (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane?
(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane has a molecular weight of 252.09 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane is sourced from PubChem (CID 94036968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).