(1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol

C7H8F2O3 — CID 11252313

IUPAC(1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESOC[C@]1(O)[C@@H]2C=C[C@@H](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/t4-,5+,6-/m0/s1
InChIKeyBDJOSSDIOZTUNL-JKUQZMGJSA-N
MW178.13 g/mol
LogP-0.32
Rot. Bonds1

About (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol

(1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 11252313) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name(1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID11252313
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Name(1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESOC[C@]1(O)[C@@H]2C=C[C@@H](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/t4-,5+,6-/m0/s1
InChIKeyBDJOSSDIOZTUNL-JKUQZMGJSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol (CID 11252313) is (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol is OC[C@]1(O)[C@@H]2C=C[C@@H](O2)C1(F)F.
What is the InChIKey of (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is BDJOSSDIOZTUNL-JKUQZMGJSA-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/t4-,5+,6-/m0/s1.
What are the key properties of (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
(1S,2S,4R)-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 (1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 11252313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).