[(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol

C8H10F2O2 — CID 131099359

IUPAC[(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESOC[C@@H]1[C@@H](C(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H10F2O2/c9-8(10)7-4(3-11)5-1-2-6(7)12-5/h1-2,4-8,11H,3H2/t4-,5-,6+,7+/m0/s1
InChIKeyJYSRVQZOLXAUMU-VWDOSNQTSA-N
MW176.16 g/mol
LogP0.81
Rot. Bonds2

About [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol

[(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (PubChem CID 131099359) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
PubChem CID131099359
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name[(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESOC[C@@H]1[C@@H](C(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H10F2O2/c9-8(10)7-4(3-11)5-1-2-6(7)12-5/h1-2,4-8,11H,3H2/t4-,5-,6+,7+/m0/s1
InChIKeyJYSRVQZOLXAUMU-VWDOSNQTSA-N
XLogP0.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(Hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 494715
[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 10241040
(1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 10538612
5-Fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 85177373
2,2,4,4,4-Pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol
CID 21018012
5-(1,1,1,2-Tetrafluoropropan-2-yl)-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59024486
5-(Trifluoromethoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59046585
5-[Difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022904
5,6-Bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 87988876
1-Fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 141311883
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 143087866
5-Methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 156577375

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The IUPAC name of [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (CID 131099359) is [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.
What is the SMILES notation for [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The canonical SMILES for [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is OC[C@@H]1[C@@H](C(F)F)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The InChIKey is JYSRVQZOLXAUMU-VWDOSNQTSA-N. The full InChI is InChI=1S/C8H10F2O2/c9-8(10)7-4(3-11)5-1-2-6(7)12-5/h1-2,4-8,11H,3H2/t4-,5-,6+,7+/m0/s1.
What are the key properties of [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
[(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol has a molecular weight of 176.16 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is sourced from PubChem (CID 131099359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).