3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol

C7H8F2O3 — CID 72770335

IUPAC3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESOCC1(O)C2C=CC(O2)C1(F)F
InChIInChI=1S/C7H8F2O3/c8-7(9)5-2-1-4(12-5)6(7,11)3-10/h1-2,4-5,10-11H,3H2
InChIKeyBDJOSSDIOZTUNL-UHFFFAOYSA-N
MW178.13 g/mol
LogP-0.32
Rot. Bonds1

About 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol

3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 72770335) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID72770335
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Name3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESOCC1(O)C2C=CC(O2)C1(F)F
InChIInChI=1S/C7H8F2O3/c8-7(9)5-2-1-4(12-5)6(7,11)3-10/h1-2,4-5,10-11H,3H2
InChIKeyBDJOSSDIOZTUNL-UHFFFAOYSA-N
XLogP-0.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

rac-[(1R,2R,3S,4S)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 131099359
(1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 10034638
(1S,2R,4S)-2-ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 14661575
(1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 11252313
(5R,7R)-6,6-difluoro-2,2-dimethyl-1,3-dioxaspiro[4.5]dec-9-en-7-ol
CID 11401736
(1S,2R,4R)-3,3-difluoro-2-(hydroxymethyl)-1,6-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 21577194
(1R)-1-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 45090377
(1R,2R,3S,4R)-1-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 93501568
(1S,2S,3R,4S)-1-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 130991963
[(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 131097726
1,4-Dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 14030824
3-Methoxy-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 14030835

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol (CID 72770335) is 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol is OCC1(O)C2C=CC(O2)C1(F)F.
What is the InChIKey of 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is BDJOSSDIOZTUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c8-7(9)5-2-1-4(12-5)6(7,11)3-10/h1-2,4-5,10-11H,3H2.
What are the key properties of 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 178.13 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 72770335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).