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

C9H12F2O2 — CID 131097726

IUPAC[(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESC[C@@]12C=C[C@@H](O1)[C@H](C(F)F)[C@H]2CO
InChIInChI=1S/C9H12F2O2/c1-9-3-2-6(13-9)7(8(10)11)5(9)4-12/h2-3,5-8,12H,4H2,1H3/t5-,6-,7-,9+/m1/s1
InChIKeyDNTREXSYZWDRGL-PULFBKJNSA-N
MW190.19 g/mol
LogP1.20
Rot. Bonds2

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

[(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (PubChem CID 131097726) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
PubChem CID131097726
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name[(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESC[C@@]12C=C[C@@H](O1)[C@H](C(F)F)[C@H]2CO
InChIInChI=1S/C9H12F2O2/c1-9-3-2-6(13-9)7(8(10)11)5(9)4-12/h2-3,5-8,12H,4H2,1H3/t5-,6-,7-,9+/m1/s1
InChIKeyDNTREXSYZWDRGL-PULFBKJNSA-N
XLogP1.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.20
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
rac-[(1R,2R,3S,4S)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 131099359
[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 10241040
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-[(1-Ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022795
5-[Difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022904
[1,1,1,3,3,3-Hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate
CID 87662289
2,2,3,3-Tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 141351516
5-[2-(1-Ethylcyclopentyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 141610586
5-Methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 156577375
7-Oxabicyclo[2.2.1]hept-5-en-2-ylmethanol
CID 265092

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The IUPAC name of [(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (CID 131097726) is [(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.
What is the SMILES notation for [(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The canonical SMILES for [(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is C[C@@]12C=C[C@@H](O1)[C@H](C(F)F)[C@H]2CO.
What is the InChIKey of [(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The InChIKey is DNTREXSYZWDRGL-PULFBKJNSA-N. The full InChI is InChI=1S/C9H12F2O2/c1-9-3-2-6(13-9)7(8(10)11)5(9)4-12/h2-3,5-8,12H,4H2,1H3/t5-,6-,7-,9+/m1/s1.
What are the key properties of [(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
[(1S,2S,3R,4R)-3-(difluoromethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol has a molecular weight of 190.19 g/mol, XLogP of 1.20, 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)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is sourced from PubChem (CID 131097726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).