methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate

C8H8F4O4 — CID 22819799

IUPACmethyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)C1C(O)C(F)(F)[C@H]2O[C@@H]12
InChIInChI=1S/C8H8F4O4/c1-15-6(14)7(9,10)2-3-5(16-3)8(11,12)4(2)13/h2-5,13H,1H3/t2?,3-,4?,5-/m0/s1
InChIKeyHUZOVNXQBBQTSO-JKDPMYMHSA-N
MW244.14 g/mol
LogP0.19
Rot. Bonds2

About methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate

methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate (PubChem CID 22819799) has the molecular formula C8H8F4O4 and a molecular weight of 244.14 g/mol. Its IUPAC name is methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate
PubChem CID22819799
Molecular FormulaC8H8F4O4
Molecular Weight244.14 g/mol
Exact Mass244.04
IUPAC Namemethyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)C1C(O)C(F)(F)[C@H]2O[C@@H]12
InChIInChI=1S/C8H8F4O4/c1-15-6(14)7(9,10)2-3-5(16-3)8(11,12)4(2)13/h2-5,13H,1H3/t2?,3-,4?,5-/m0/s1
InChIKeyHUZOVNXQBBQTSO-JKDPMYMHSA-N
XLogP0.19
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate?
The IUPAC name of methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate (CID 22819799) is methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate?
The canonical SMILES for methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate is COC(=O)C(F)(F)C1C(O)C(F)(F)[C@H]2O[C@@H]12.
What is the InChIKey of methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate?
The InChIKey is HUZOVNXQBBQTSO-JKDPMYMHSA-N. The full InChI is InChI=1S/C8H8F4O4/c1-15-6(14)7(9,10)2-3-5(16-3)8(11,12)4(2)13/h2-5,13H,1H3/t2?,3-,4?,5-/m0/s1.
What are the key properties of methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate?
methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate has a molecular weight of 244.14 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5S)-4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 22819799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).