1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol

C7H11IO2 — CID 163640845

IUPAC1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol
SMILESCC1CC2(O)CC(I)(C2)O1
InChIInChI=1S/C7H11IO2/c1-5-2-6(9)3-7(8,4-6)10-5/h5,9H,2-4H2,1H3
InChIKeyIEDCTIXJCTYRTR-UHFFFAOYSA-N
MW254.07 g/mol
LogP1.45
Rot. Bonds

About 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol

1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol (PubChem CID 163640845) has the molecular formula C7H11IO2 and a molecular weight of 254.07 g/mol. Its IUPAC name is 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol.

Molecular Properties

Compound Name1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol
PubChem CID163640845
Molecular FormulaC7H11IO2
Molecular Weight254.07 g/mol
Exact Mass253.98
IUPAC Name1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol
SMILESCC1CC2(O)CC(I)(C2)O1
InChIInChI=1S/C7H11IO2/c1-5-2-6(9)3-7(8,4-6)10-5/h5,9H,2-4H2,1H3
InChIKeyIEDCTIXJCTYRTR-UHFFFAOYSA-N
XLogP1.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-2,4-dimethyloxetan-2-yl]methanol
CID 131106641
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CID 163678710
2-methylcyclopropane-1,1-diol
CID 68932442
(4R,5S)-2,4,5-trimethyl-1,3-dioxolan-2-ol
CID 163961181
(1R,3R,4R)-1,3,4-trimethylcyclopentane-1,3-diol
CID 10486972
(5S,6R,7R,8R)-5-methyl-4-oxaspiro[2.5]octane-2,6,7,8-tetrol
CID 145429784
1-iodo-3-methylcyclopentan-1-ol
CID 142079535
(1R,3S)-5-methyladamantane-1,3-diol
CID 55250245
ethane;2,4,6-trimethyloxane-3,4-diol
CID 168899999
2,3,7,8-tetramethyl-1,4-dioxaspiro[4.4]nonane
CID 20769602
(2R,5S)-5-methyloxolan-2-ol
CID 23253384
[(4S,6R)-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]methanol
CID 11469364

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol?
The IUPAC name of 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol (CID 163640845) is 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol.
What is the SMILES notation for 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol?
The canonical SMILES for 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol is CC1CC2(O)CC(I)(C2)O1.
What is the InChIKey of 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol?
The InChIKey is IEDCTIXJCTYRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IO2/c1-5-2-6(9)3-7(8,4-6)10-5/h5,9H,2-4H2,1H3.
What are the key properties of 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol?
1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol has a molecular weight of 254.07 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methyl-2-oxabicyclo[3.1.1]heptan-5-ol is sourced from PubChem (CID 163640845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).